Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Solar energy conversion”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

Energetic Tug-of-War between Pt and Leaky TiO 2 : Positive and Negative Effects on the Function of Molecularly-Modified p -Si(111)|TiO 2 |Pt Photocathodes

Photoelectrochemical solar energy conversion to chemical products is a promising avenue towards renewable fuels, and TiO 2 deposition on semiconductor photocathodes is a widespread surface protection strategy. However, the electronic, thermodynamic, and kinetic effects of protection layers on interfacial energetics remains poorly understood. Here, electrochemical data (photocurrent onset and flatband potentials) of p-Si(111)|TiO 2 |Pt is collected in contact with an outer-sphere redox couple. We find that onset potentials shift negatively as a function of increasing oxide thickness, but this effect is not reflected in the flatband potentials. This reveals the mechanism of these shifts is kinetic rather than thermodynamic,and suggests that hole leakage through the TiO 2 is responsible. When Pt nanoparticles are deposited onto the TiO 2 , positive shifts in both the onset and flatband potentials are observed, revealing Pt catalysts are beneficial for more than just increased catalytic rates. These results highlight the importance of understanding the effects of surface modifications on the energetics at the interface in both catalytic and simple electron transfer systems.

14 SOLAR ENERGY↗

Photosynthetic biohybrid systems for solar fuels catalysis

Photosynthetic reaction center (RC) proteins are finely tuned molecular systems optimized for solar energy conversion. RCs effectively capture and convert sunlight with near unity quantum efficiency utilizing light-induced directional electron transfer through a series of molecular cofactors embedded within the protein core to generate a long-lived charge separated state with a useable electrochemical potential. Of current interest are new strategies that couple RC chemistry to the direct synthesis of energy-rich compounds. This Feature Article highlights recent work from our lab on RC and RC-inspired hybrid systems that capture the Sun's energy and convert it to chemical energy in the form of H2, a carbon-neutral energy source derived from water. Further, biohybrids made from the Photosystem I (PSI) RC are among the best photocatalytic H2-producing protein hybrids to date. Targeted self-assembly strategies that couple abiotic catalysts to PSI translate to catalyst incorporation at intrinsic PSI sites within thylakoid membranes to achieve complete solar water-splitting systems. RC-inspired biohybrids interface synthetic photosensitizers and molecular catalysts with small proteins to create photocatalytic systems and enable the spectroscopic discernment of the structural features and electron transfer processes that underpin solar-driven proton reduction. In total, these studies showcase the incredible scientific opportunities photosynthetic biohybrid research provides for harnessing the optimal qualities of both artificial and natural photosynthetic systems and developing materials that capture, convert, and store solar energy as a fuel.

14 SOLAR ENERGY↗

Control over Charge Separation by Imine Structural Isomerization in Covalent Organic Frameworks with Implications on CO 2 Photoreduction

Two-dimensional covalent organic frameworks (COFs) are an emerging class of photocatalytic materials for solar energy conversion. In this work, we report a pair of structurally isomeric COFs with reversed imine bond directions, which leads to drastic differences in their physical properties, photophysical behaviors, and photocatalytic CO 2 reduction performance after incorporating a Re(bpy)(CO) 3 Cl molecular catalyst through bipyridyl units on the COF backbone (Re-COF). Using the combination of ultrafast spectroscopy and theory, we attributed these differences to the polarized nature of the imine bond that imparts a preferential direction to intramolecular charge transfer (ICT) upon photoexcitation, where the bipyridyl unit acts as an electron acceptor in the forward imine case (f-COF) and as an electron donor in the reverse imine case (r-COF). These interactions ultimately lead the Re-f-COF isomer to function as an efficient CO 2 reduction photocatalyst, while the Re-r-COF isomer shows minimal photocatalytic activity. Furthermore, these findings not only reveal the essential role linker chemistry plays in COF photophysical and photocatalytic properties but also offer a unique opportunity to design photosensitizers that can selectively direct charges.

14 SOLAR ENERGY↗

Elucidating Photoinduced Processes of Photosystem I Via Multidimensional Electronic and Vibrational Spectroscopies

This project was motivated by an overarching goal to elucidate the mechanism of energy and electron transfer that governs the efficient charge separation in photosystem I (PSI) complexes. PSI is a natural light harvesting complex that drives oxygenic photosynthesis in plants, algae, and cyanobacteria. It uses ~300 tightly packed chlorophylls (Chls) to absorb photons, transfer the excitation energy to the reaction center (RC), and generate a charge separated state with near unity quantum efficiency (QE). A better understanding of the mechanism of energy transfer and charge separation in PSI is required for understanding the high QE of natural light harvesting complexes, and it could lead to the further development of artificial photosynthetic systems for solar energy conversion and modification of light harvesting complexes to improve crop yields. We applied two-dimensional optical spectroscopies to different cyanobacterial photosystem I complexes, including PSI complexes that contain Chl f molecules, to map energy transfer pathways and gain insight into the efficient light harvesting of PSI. We used two-dimensional electronic spectroscopies (2DES) to map energy transfer in Chl a and Chl f containing PSI complexes. To investigate the Chl f PSI complexes, we modified our spectrometer to probe the lower energy states associated with Chl f molecules. We interpreted the 2DES spectra through global analysis procedures to generate maps of energy transfer. We also constructed a two-dimensional electronic vibrational (2DEV) spectrometer that will be used to investigate charge transfer transitions and dynamics within PSI complexes. Measurements were performed on model systems to establish general data analysis procedures for interpreting 2D spectra and gain insight into protein cofactor interactions.

14 SOLAR ENERGY↗

Single Nanoflake Photoelectrochemistry Reveals Intrananoflake Doping Heterogeneity That Explains Ensemble-Level Photoelectrochemical Behavior

Transition metal dichalcogenide (TMD) nanoflake thin films are attractive electrode materials for photoelectrochemical (PEC) solar energy conversion and sensing applications, but their photocurrent quantum yields are generally lower than those of bulk TMD electrodes. The poor PEC performance has been primarily attributed to enhanced charge carrier recombination at exposed defect and edge sites introduced by the exfoliation process. Here, a single nanoflake PEC approach reveals how an alternative effect, doping heterogeneity, limits ensemble-level PEC performance. Photocurrent mapping and local photocurrent–potential (i–E) measurements of MoS 2 nanoflakes exfoliated from naturally occurring bulk crystals revealed the presence of n- and p-type domains within the same nanoflake. Interestingly, the n- and p-type domains in the natural MoS 2 nanoflakes were equally efficient for iodide oxidation and tri-iodide reduction (IQE values exceed 80%). At the single domain-level, the natural MoS 2 nanoflakes were nearly as efficient as nanoflakes exfoliated from synthetic n-type MoS 2 crystals. Single domain-level i–E measurements explain why natural MoS 2 nanoflakes exhibit an n-type to p-type photocurrent switching effect in ensemble-level measurements: the n- and p-type diode currents from individual domains oppose each other upon illuminating the entire nanoflake, resulting in zero photocurrent at the switching potential. Furthermore, the doping heterogeneity effect is likely due to nonideal stoichiometry, where p-type domains are S-rich according to XPS measurements. Although this doping heterogeneity effect limits photoanode or photocathode performance, these findings open the possibility to synthesize efficient TMD nanoflake photocatalysts with well-defined lateral p- and n-type domains for enhanced charge separation.

14 SOLAR ENERGY↗

Power conversion in SnS photocathodes made by electrochemical growth is limited by recombination at (002) buried facets

Herzenbergite α-SnS is a promising p-type semiconductor for photovoltaic and solar fuel applications, but current devices are plagued by substantial photovoltage losses. Here we use vibrating Kelvin probe surface photovoltage for the first time to study the recombination losses in microcrystalline SnS photoelectrodes. α-SnS films of varied crystal orientation, size, and shape are obtained by electrochemical growth from aqueous tin( II ) chloride and sodium thiosulfate solutions near room temperature. After application of a CdS passivation layer, the films function as photocathodes for the methylviologen reduction reaction. Photoelectrochemical and surface photovoltage measurements reveal that the performance of these devices is sensitively controlled by mainly the SnS crystal orientation and to a lesser extent by the grain size. For example, the highest charge recombination rates of 8.97 × 10 14 s −1 cm −2 and lowest photocurrent (0.73 mA cm −2 ) and lowest photovoltage (0.12 V) occur for SnS films containing 500 nm crystals with irregular shapes and SnS lattices tilted away from the (001) orientation. On the other hand, the best performance (1.62 mA cm −2 , 0.16 V, 3.32 × 10 12 s −1 cm −2 ) is seen for 1100 nm fully (001) oriented SnS nanoplates. Furthermore, these findings agree with improved charge carrier mobility in the 001 direction and they also show that charge recombination in SnS films occurs mainly at dangling Sn–S bonds at buried (002) facets. Such buried interfaces need to be suppressed for optimized solar energy conversion with SnS.

Najaf, Zainab [University of California, Davis, CA↗

Interlayer Triplet Energy Transfer in Dion-Jacobson 2D Perovskites Containing Naphthalene Diammonium Cations

The ability to tune the heterojunction energy level alignment in layered 2D perovskites is well documented, with both early works and more recent studies reporting interfacial triplet energy transfer in certain pairings of lead halide with small conjugated organic spacer cations. Such 2D perovskites are promising systems for sensitized molecular phosphorescence, which has varied applications in optoelectronics, solar energy conversion, and more. However, even for a given organic cation core, variations in the cation structure (e.g. location of the ammonium substituent, length of the alkyl linker, and valency of the cation) can dramatically alter the organic layer morphology and electronic coupling between the inorganic and organic layers. While interlayer triplet energy transfer has been studied in Ruddlesden-Popper 2D perovskites containing monovalent naphthalene cations, the photophysical properties of their Dion-Jacobson analogue, formed using divalent naphthalene cations, have not been reported. In this study, we examine interlayer energy transfer in a series of mixed-halide 2D perovskites formed by divalent naphthalene cations. We find that the sensitized phosphorescence in these compounds is dominated by naphthalene triplet excimer emission, but when the lead halide exciton level is tuned near resonance with the triplet level of naphthalene, emission from the naphthalene triplet monomer competes with triplet excimer formation. Interlayer energy transfer in these compounds is further supported by ultrafast transient absorption spectroscopy. Ultimately, the ability to gain control over interlayer interactions in layered 2D perovskites through cation design will help uncover new functions and applications for these materials.

2D↗

Synthesis and Photophysical Properties of Light-Harvesting Gold Nanoclusters Fully Functionalized with Antenna Chromophores

The development of efficient light-harvesting systems is important to understand the key aspects of solar-energy conversion processes and to utilize them in various photonic applications. In this study, atomically well-defined gold nanoclusters are reported as a new platform to fabricate artificial light-harvesting systems. An efficient amide coupling method is developed to synthesize water-soluble Au 22 clusters fully protected with pyrene chromophores by taking advantage of their facile phase-transfer reaction. The synthesized Au 22 clusters with densely packed 18 pyrene chromophores (Au 22 –PyB 18 ) exhibit triple-emission in blue, green, and red wavelength regions arising respectively from pyrene monomer, pyrene excimer, and Au 22 emission, producing bright white light emission together. The photoluminescence of Au 22 is enhanced by more than tenfold, demonstrating that pyrenes at the periphery efficiently channel the absorbed energy to the luminescent Au 22 at the center. A combination of femtosecond transient absorption and anisotropy measurements of Au 22 –PyB 18 explicitly reveals three main decay components of 220 fs, 3.5 ps, and 160 ps that can be assigned to energy migration between pyrenes and energy transfer processes from pyrene monomer and excimer to the central Au 22 , respectively.

14 SOLAR ENERGY↗

Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region

Concerted proton-coupled electron transfer (PCET) in the Marcus inverted region was recently demonstrated. Understanding the requirements for such reactivity is fundamentally important and holds promise as a design principle for solar energy conversion systems. Herein, we investigate the solvent polarity and temperature dependence of photoinduced proton-coupled charge separation (CS) and charge recombination (CR) in anthracene–phenol–pyridine triads: 1 (10-(4-hydroxy-3-(4-methylpyridin-2-yl)benzyl)anthracene-9-carbonitrile) and 2 (10-(4-hydroxy-3-(4-methoxypyridin-2-yl)benzyl)anthracene-9-carbonitrile). Both the CS and CR rate constants increased with increasing polarity in acetonitrile:n-butyronitrile mixtures. The kinetics were semi-quantitatively analyzed where changes in dielectric and refractive index, and thus consequently changes in driving force (–ΔG°) and reorganization energy (λ), were accounted for. The results were further validated by fitting the temperature dependence, from 180 to 298 K, in n-butyronitrile. The analyses support previous computational work where transitions to proton vibrational excited states dominate the CR reaction with a distinct activation free energy (ΔG* CR ~ 140 meV). However, the solvent continuum model fails to accurately describe the changes in ΔG° and λ with temperature via changes in dielectric constant and refractive index. Satisfactory modeling was obtained using the results of a molecular solvent model, which predicts that λ decreases with temperature, opposite to that of the continuum model. To further assess the solvent polarity control in the inverted region, the reactions were studied in toluene. Nonpolar solvents decrease both ΔG° CR and λ, slowing CR into the nanosecond time regime for 2 in toluene at 298 K. This demonstrates how PCET in the inverted region may be controlled to potentially use proton-coupled CS states for efficient solar fuel production and photoredox catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Excited Carrier Dynamics in a Dye-Sensitized Niobate Nanosheet Photocatalyst for Visible-Light Hydrogen Evolution

Dye-sensitized photocatalysts that consist of a light-absorbing dye and a wide gap oxide semiconductor have been studied extensively as components of solar energy conversion systems. Although surface modification by a metal and/or metal oxide has a significant impact on the photocatalytic efficiency, the mechanism by which these modifications increase the activity has not been fully understood. Here a dye-sensitized H 2 evolution system was constructed by using Pt-intercalated HCa 2 Nb 3 O 10 nanosheets, Ru(II) complex photosensitizers ([Ru(4,4’-(CH 3 ) 2- bpy) 2 (4,4’-(PO 3 H 2 ) 2- bpy)] 2+ and [Ru(4,4’-(CH 3 ) 2- bpy) 2 (4,4’-(CH 2 PO 3 H 2 ) 2- bpy)] 2+ , abbreviated as RuP 2+ and RuCP 2+ ; bpy = 2,2'-bipyridine), and amorphous Al 2 O 3 as building blocks. In the presence of iodide as the electron donor, the H 2 evolution rate from Pt/HCa 2 Nb 3 O 10 nanosheets sensitized by RuP 2+ was increased by modification of the nanosheets with Al 2 O 3 . On the other hand, Al 2 O 3 had a negative impact on the H 2 evolution rate when RuCP 2+ was employed. These hybrid materials were studied by transient diffuse reflectance spectroscopy and steady-state emission spectroscopy. A detailed analysis of the transient absorption profiles of the adsorbed Ru(II) complexes revealed that there are at least three states of the complexes on the nanosheet surface. The transient bleaching of the ground state absorbance had different lifetime components ranging from a few μs to several hundred μs, which mainly reflect back electron transfer rates from HCa 2 Nb 3 O 10 to the oxidized Ru(II) complexes. Here, the Al 2 O 3 modifier could inhibit not only the back electron transfer events but also electron injection from the excited state photosensitizer. Interestingly, the negative effect of Al 2 O 3 on the electron injection rate was negligible in the case of RuP 2+ , which also had a higher H 2 evolution rate. This work highlights that suppressing fast back electron transfer from Pt/HCa 2 Nb 3 O 10 to the oxidized Ru(II) complex, which occurs on a time scale of a few μs, and maximizing the electron injection efficiency are both necessary for improving dye-sensitized H 2 evolution.

14 SOLAR ENERGY↗

Thermally Activated Delayed Photoluminescence: Deterministic Control of Excited-State Decay

Thermally activated photophysical processes are ubiquitous in numerous organic and metal-organic molecules, leading to chromophores with excited state properties that can be considered an equilibrium mixture of the available low-lying states. Relative populations of the equilibrated states are governed by temperature. Such molecules have been devised as high quantum yield emitters in modern organic light-emitting diode technology and for deterministic excited state lifetime control to enhance chemical reactivity in solar energy conversion and photocatalytic schemes. This recent discovery of thermally activated photophysics at CdSe nanocrystal-molecule interfaces enables a new paradigm wherein molecule-quantum dot constructs are used to systematically generate material with predetermined photophysical response and excited state properties. Semiconductor nanomaterials feature size-tunable energy level engineering, which considerably expands the purview of thermally activated photophysics beyond what is possible using only molecules. This Perspective is intended to provide a non-exhaustive overview of the advances that led to the integration of semiconductor quantum dots in thermally activated delayed photoluminescence (TADPL) schemes and to identify important challenges moving into the future. The initial establishment of excited state lifetime extension utilizing triplet-triplet excited-state equilibria is detailed. Next, advances involving the rational design of molecules composed of both metal-containing and organic-based chromophores that produce the desired TADPL are described. Lastly, the recent introduction of semiconductor nanomaterials into hybrid TADPL constructs is discussed, paving the way towards the realization of fine-tuned deterministic control of excited state decay. It is envisioned that libraries of synthetically facile composites will be broadly deployed as photosensitizers and light emitters for numerous synthetic and optoelectronic applications in the near future.

14 SOLAR ENERGY↗

Accelerating Biomimetic Solar - Energy Harvesting: Mapping the Interaction Landscape of Plasmonic-Excitonic Hybrid Nanosystems (Final Report)

In general, excitonic and plasmonic nanoscale materials in close proximity show high potential for significant breakthroughs in energy related materials research. The interactions between these two kinds of materials result in coupled optical transitions (plexcitons), distinct from those of both the individual exciton and plasmon as well as from those of the sum of their constituents (synergistic effects). By linking together materials-research and physical-research approaches, this project contributes to a concerted approach on nanomaterials energy research. The project’s overall goal is to accelerate the development of well-defined plexcitonic model systems consisting of carefully engineered plasmonic and excitonic nanomaterial— essential for both gaining a fundamental understanding of plexcitonic nanomaterials and the development of novel design principles for biomimetic solar energy harvesting. During the 3-year project period and the terminal renewal with limited support for a 12-month period, we successfully synthesized and characterized (1) a robust excitonic nanomaterial and (2) a library of plasmonic nanoparticles as well as developed (3) a microfluidic platform for homogenous nanosynthesis as summarized below: (1) Robust Excitonic Nanomaterial. Supramolecular assemblies are Nature’s most successful material system for solar energy harvesting. However, photovoltaic devices based on artificial supramolecular assemblies continue to be stymied by disappointing efficiencies and poor stability. The conceptual failure may lie in current solar cell architectures, which rely on solidifying supramolecular assemblies as an ensemble into a solid matrix, neglecting the intrinsic fragility of the assemblies’ internal structure, thus disrupting or even destroying their delicate optoelectronic properties, that is, delicate Frenkel excitonic properties. Supramolecular assemblies may finally serve as usable light harvesting material systems for solar energy conversion technologies, only if they meet the following criteria: (a) Stability, that is, the fragile structure including its delicate Frenkel excitonic character needs to be stable, (b) Robustness, that is, resistant against elevated and fluctuating temperatures, and (c) Viability for device integration, that is, capable of being immobilized onto solid substrates. Here, by developing a nanocomposite via a tunable, cage-like scaffold design, we successfully provided stable supramolecular nanocomposites, that inhabit robust Frenkel excitons despite harming environmental conditions such as extreme heat stress. (2) Library of Plasmonic Nanoparticles. Naturally, current models describing plasmonic hybrid quantum states—plasmonic hybridizations—parallel those developed for molecular orbitals, equating individual plasmonic nanostructures with “atoms” and the plasmonic nanoassemblies with “molecules.” In analogy to organic synthesis, a suitably robust fabrication method would allow for “atom-like” manipulation of “molecule-like” plasmonic nanoassemblies; of high value for next-generation energy nanotechnologies. Despite this frequent comparison, current plasmonic nanoassembly fabrication methods favor top-down templating over wet-chemical synthesis, however, achieving precise control over nanostructure’s geometry and surface characteristics remain an art and a scientific challenge. The conceptual failure may lie in the current wet-chemical synthesis paradigm, as it relies on the accessibility of a multi-dimensional synthesis parameter space through limited, rather one-dimensional synthesis procedures by employing step-by-step approaches. Solution-based nanoarchitectonics for rational design of precisely built plasmonic nanoassemblies via solution-based fabrication may finally be possible only if multi-dimensional syntheses approaches are available that allow for comprehensive control over the plasmonic nanomaterials’ (a) Structural Properties and (b) Surface Properties. Here, by developing an innovative multidimensional 1,3-propanediol based polyol synthesis, we successfully provided control over the plasmonic building-block’s geometry (size and shape) together with its surface characteristics. Our results present a critical step toward the vision of a “periodic table-like” system for plasmonic materials based on straightforward wet-chemical syntheses for energy nanotechnologies. Developing deliberate modifications on this synthesis, we generated a library of plasmonic nanostructures covering the vast parameter space—opening the door for fundamental investigation of plexcitonic model systems. (3) Microfluidic Platform for Homogenous Nanosynthesis. Control over structural properties of plexcitonic nanocomposites remains a challenge due to current limitations in nanosynthesis techniques. Slight variations in nanostructure’s geometry impact their optoelectronic properties, demanding precise synthesis beyond the capabilities of solution-based (batch) synthesis processes. In contrast, the small, confined liquid volumes used in microfluidics—a reaction technique where the manipulation of fluids takes place in channels with dimensions of tens of micrometers—allows for homogenous synthesis conditions, providing excellent control of the reaction and, as a result, of the materials’ geopmetry and composition. However, thus far, the majority of plexcitonic systems has been developed via batch synthesis. Here, by successfully developing a two-channel microreactor, our microfluidic-supported synthesis approach combines the advantages of both microfluidics and batch platforms, allowing for precise spatio-temporal control over all synthesis parameters opening the possibility for homogenous nanosythnesis of well-defined plexcitonic model systems.

14 SOLAR ENERGY↗

Dynamic nanodomains dictate macroscopic properties in lead halide perovskites

Lead halide perovskites have emerged as promising materials for solar energy conversion and X-ray detection owing to their remarkable optoelectronic properties. However, the microscopic origins of their superior performance remain unclear. Here we show that low-symmetry dynamic nanodomains present in the high-symmetry average cubic phases, whose characteristics are dictated by the A-site cation, govern the macroscopic behaviour. We combine X-ray diffuse scattering, inelastic neutron spectroscopy, hyperspectral photoluminescence microscopy and machine-learning-assisted molecular dynamics simulations to directly correlate local nanoscale dynamics with macroscopic optoelectronic response. Our approach reveals that methylammonium-based perovskites form densely packed, anisotropic dynamic nanodomains with out-of-phase octahedral tilting, whereas formamidinium-based systems develop sparse, isotropic, spherical nanodomains with in-phase tilting, even when crystallography reveals cubic symmetry on average. We demonstrate that these sparsely distributed isotropic nanodomains present in formamidinium-based systems reduce electronic dynamic disorder, resulting in a beneficial optoelectronic response, thereby enhancing the performance of formamidinium-based lead halide perovskite devices. By elucidating the influence of the A-site cation on local dynamic nanodomains, and consequently, on the macroscopic properties, we propose leveraging this relationship to engineer the optoelectronic response of these materials, propelling further advancements in perovskite-based photovoltaics, optoelectronics and X-ray imaging.

Materials Science↗

Photocatalytic Overall Water Splitting at the Integrated Rh–MoRhO x Cluster Heterostructure on InGaN/GaN Nanowires

The quest for efficient solar-driven water splitting, a promising avenue for clean fuel production, faces challenges due to limited solar energy conversion efficiency. Traditional approaches study the overall water splitting as two spatially separate half reactions on two unrelated sites, hindering full utilization of photogenerated charge and water molecules. To overcome these limitations, an integrated cluster heterostructure catalyst on InGaN/GaN semiconductor nanowires is proposed for the effective utilization of photogenerated charge carriers and water molecules on the same redox localization. By establishing the fast charge extraction kinetics based on InGaN/GaN nanowires, the integration of Rh and MoRhOx clusters on the nanowire surface enables simultaneous and fast hydrogen/oxygen evolution reactions at the cluster heterostructure. Furthermore, the integrated strategy can enhance the charge redistribution across the heterostructure between the two clusters, further optimizing adsorption of reaction intermediates on each cluster for boosted photocatalytic water splitting activity. Consequently, the integrated heterostructure triggers a 40-fold increased hydrogen production efficiency in an artificial leaf system. This study provides valuable insights for the rational design of advanced heterostructured photocatalysts for water splitting and beyond.

GaN nanowire↗

Molecular Functionalization of Semiconductor Surfaces

The presence of molecules on semiconductor surfaces can have a profound impact on their properties and applications in solar energy conversion. In this chapter we discuss the methods used to effect functionalization of semiconductor surfaces with molecular dipoles and catalysts. A major focus is the energetic impacts such molecules have to the fields at the semiconductor|contact interface. These field modulations are strongly dependent on the nature of the surface-bound molecule including its dipole moment and orientation as well as the distance of the dipole from the semiconductor surface. The contacting phase also has a strong impact on the energetics, since ions in the liquid electrolytes relevant to inorganic photochemistry partially screen dipolar effects at the surface. In addition to detailed description of these fundamentals, we present the history of this field as well as state-of-the-art chemistries that leverage the preceding decades of knowledge to impart the molecular interfacial layer with dynamic properties such as light absorption and catalysis. The challenges of establishing stable molecular attachment schemes at semiconductor|electrolyte interfaces are interwoven throughout the chapter. We conclude with a prognosis and future outlook that we hope will be a useful guide to those interested in developing the next generation of molecular chemistries at photoelectrode interfaces.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,I↗

Beyond green with synthetic chlorophylls – Connecting structural features with spectral properties

The distinct features of chlorophylls in photosynthesis have led to the formation of numerous derivatives for applications encompassing solar energy conversion, molecular photonics, photodynamic therapy, and molecular imaging. Synthetic chlorins created de novo and bearing a geminal dimethyl group in the reduced ring have proved invaluable for fundamental studies. Four decades of research have led to accumulation of tabulated spectra for > 400 such synthetic chlorins with distinct structural frameworks (17-oxochlorins, 13 1 -oxophorbines, chlorinimides) and substituents (alkyl, aryl, ethynyl, phenylethynyl, acetyl, formyl) located at specific (meso, β) positions. In this review, spectral traces (324 absorption, 247 fluorescence) are assembled along with photophysical data including the molar absorption coefficient (ε), fluorescence quantum yield (Φ f ) and singlet excited-state lifetime (τ s ). The review uses the accumulated spectral data derived from chlorins all containing a uniform molecular scaffold to (1) highlight the effects of molecular structure on spectral features, and (2) identify trends including how ε, Φ f and τ s vary with wavelength and other features. Use of a common geminal-dimethyl-substituted chlorin scaffold – beginning with no substituents, to one substituent at designated sites, and to 2 or more substituents – provides a systematic Aufbau approach for understanding the absorption spectra of chlorins on a path to and beyond the native chlorophylls. Finally, the review provides insights concerning the rational design of potent analogues of Nature’s preeminent red-region absorbers for potential utilization in diverse applications and is aimed at multiple audiences: those interested in spectral properties, tetrapyrrole photophysics, and the molecular design of new chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multivariable degradation modeling and life prediction using multivariate fractional Brownian motion

In system prognostics and health management, multivariable degradation models have been widely developed to predict the life of complex systems using degradation data of multiple Performance Characteristics (PCs). Recent studies have detected a Long-Term Memory (LTM) effect among the degradation process of various PCs, implying a strong coupling phenomenon between the future degradation behavior and historical degradation trajectory. Although the LTM has been widely integrated into single-PC-based degradation modeling, it has not been considered in multi-PC-based scenarios. To capture LTM among multiple PCs, this article proposes a novel LTM-integrated Multivariate Degradation Model (MDM) for system life prediction based on multivariate fractional Brownian motion, which simultaneously incorporates the cross-correlation among different PCs. To estimate parameters of the LTM-integrated MDM, a maximum likelihood method is developed. Here, two likelihood-ratio hypothesis tests are developed to test the existence of the overall and individual LTM effect among multiple PCs. Both simulation studies and physical experiments on the performance degradation of solar energy conversion and storage devices are conducted to validate the proposed model. Results reveal that the proposed LTM-integrated MDM significantly outperforms existing MDMs in life prediction, while the lifetime uncertainty is heavily underestimated by those traditional approaches that neglect the LTM.

42 ENGINEERING↗

Metal-Centered Photoredox Catalysis using d 6 Transition Metal-based Chromophores

Controlling excited-state reactivity in transition metal chromophores is central to light-driven chemistry, with applications spanning from solar energy conversion to photoredox catalysis. Ru(II) and Ir(III) chromophores currently dominate applications within this field due to their long-lived charge-transfer (CT) excited states, which support bimolecular electron transfer chemistry. However, their elemental scarcity and relative lack of selectivity for differentiating oxidative versus reductive pathways has in part motivated the exploration of alternative platforms that could, in principle, offer distinct mechanistic opportunities. Earth-abundant, valence-isoelectronic 3d 6 complexes of Fe(II) and Co(III) have attracted significant attention due to their electronic similarity to Ru(II) and Ir(III), suggesting the potential for complementary photophysical behavior. In contrast to their heavier congeners, however, the weaker ligand fields of first-row transition metals promote rapid relaxation from initially populated CT states to low-lying metal-centered (MC) excited states, typically of 5 T 2 or 3 T 1 character. Because these MC states involve redistribution of electron density within MC d-orbitals rather than charge separation between metal and ligand orbitals, they were historically considered poor candidates for use in photochemical transformations.

Charge transfer↗