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At least 1,693 records · Page 94

LaCeO x coupled N-doped graphene/Ru single-atoms as a binary-site catalyst for efficient hydrogen evolution based on hydrogen spillover

Based on the hydrogen spillover effect, versatile binary-site catalysts are promising for the alkaline hydrogen evolution reaction (HER). In which one site can adsorb and dissociate water, while the neighboring site is favorable for liberating hydrogen. Inspired by these possibilities, oxygen vacancy (O v )-rich LaCeO x coupled N-doped graphene/Ru single-atoms (LaCeO x @NGr/Ru 1 ) was synthesized as an efficient dual-site HER catalyst. It delivered an impressive low overpotential of 22 mV at a current density of 10mAcm –2 and a slight Tafel slope of 40 mV dec –1 in an alkaline medium, outstanding the advanced Ru-based catalysts. Moreover, this promising binary-component catalyst exhibited higher mass activity and longer lasting durability than commercial Pt/C catalyst (20 wt%). Finally, experimental and theoretical investigations provided insights into the HER mechanisms of LaCeO x @NGr/Ru 1 based on three indispensable steps: water adsorption and dissociation on O v -rich LaCeO x , diffusion of generated H* species towards Ce 3+ -N-Ru 1 bridges, and hydrogen evolution on Ru 1 sites.

36 MATERIALS SCIENCE↗

Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends

The polymer reaction media and its properties can be altered by recycling a fraction of liquid products or adding alkane solvents. Less clear is whether this strategy affects hydrogenolysis. Herein, we investigated the effect of short-chain alkanes C n consisting of n carbons (n=8, 16, and 32) on the upcycling of high-density polyethylene (HDPE) plastic waste to lubricant-range products over Ru/TiO 2 catalysts by multiscale simulations and experiments. First, we trained a force field for polymer/surface interactions on a Ru 22 nanoparticle (NP) supported on TiO 2 . Using replica exchange molecular dynamics simulations, we studied the effect of small hydrocarbons on the adsorption of a surrogate polymer, C 142 , on the catalyst. We found segregation of long chains (C 142 ) at the catalyst surface due to the enthalpy gained by adsorbing more C-C bonds of the long chains, compensating for entropic losses upon adsorption. Short-chain molecules decrease the adsorbed carbons of long chains on the Ru NP due to blocking Ru active sites. Compared to the bulk chains, competitive adsorption results in a broader, heavy-tailed distribution of end-to-end distance of adsorbed chains. Our experiments demonstrated that catalyst activity declines significantly beyond simple dilution due to changes in polymer adsorption, and tuning the reaction media by creating suitable blends impacts hydrogenolysis. Density distributions for a 50:50%wt mixture of PP and PE show that PE chains are segregated at the surface, so they are prone to C-C bond breaking much faster than PP chains. H/D exchange experiments show preferential deuteration of PE, while CH 3 groups of PP remain undeuterated. Furthermore, this may be explained by the preferential sorption of PE over PP, leading to specific distribution in the polymer blend.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Realizing efficient operations of Ni-cermet-based fuel cells on hydrocarbons via an in situ self-assembled metal/oxide nano-heterostructured catalyst

Operating Ni-cermet-based fuel cells on hydrocarbons is charming by largely hindered by poor coking tolerance and severe deterioration. Here, in this study, we report an effective metal/oxide nano-heterostructured catalyst with a nominal composition of Pr 0.95 Ru 0.05 O 2-δ (PRO), which is in situ self-assembled to a Pr 0.95 Ru 0.05-x O 2-δ oxide frame coated with Ru metallic nanoparticles (denoted as Ru/PRO) under the operation condition. When applied to the Ni-cermet (Ni-YSZ) anodes, the cells achieve decent peak power densities of 1.784 and 1.870 W cm -2 on CH 4 and C 3 H 8 with only 3% H 2 O at 750 °C, respectively. Moreover, the cells with Ru/PRO-coated anode demonstrate excellent durability when operated on CH 4 for ~ 220 h and C 3 H 8 for ~115 h. It is demonstrated that the Ru/PRO generates hydroxyl species that react with carbon species, followed by the formation of COH intermediates on Ni anode surfaces for removing the coking, as confirmed by experiments and computations.

30 DIRECT ENERGY CONVERSION↗

Tantalum oxide stabilized molybdenum-doped ruthenium oxide electrocatalysts for PEM water electrolysis

Proton exchange membrane (PEM) water electrolysis offers key advantages, including high current density, high efficiency, and compact system architecture for hydrogen production. However, its widespread implementation is limited by the scarcity and high cost of Ir-based anodic catalysts. Herein, we report an Ir-free electrocatalyst for the acidic oxygen evolution reaction (OER): tantalum oxide (TaO x )–coated molybdenum-doped RuO 2 (TaO x -MoRuO 2 ). The catalyst exhibits a low overpotential of 180 mV at 10 mA cm -2 and excellent durability, with a degradation rate of 0.034 mV h -1 over a 150-hour test at 50 mA cm -2 —surpassing other Ru-based catalysts evaluated under similar conditions. A PEM electrolyzer employing TaO x -MoRuO 2 as the anode maintained stable operation for 100 hours at 500 mA cm -2 . In conclusion, the TaO x coating layer suppresses Ru and Mo dissolution, thus enhancing their stability likely via interfacial electronic reconfiguration of Ru and Mo mediated by bridging oxygen atoms.

Durability↗

Acetate formation on metals via CH 4 carboxylation by CO 2 : A DFT study

Here, density functional theory calculations have been performed to investigate CH 4 activation and coupling to CO 2 forming C 2 carboxylates such as acetate on the close-packed (111) or (0001) surfaces of ten mid-to-late transition and coinage metals (Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au). Consistent with the literature, the activation energy (E a ) for the initial C-H bond scission in CH 4 is mild, being ca. 1 eV or less on all but the coinage metals, of which Ag exhibits the highest E a at 2.13 eV, followed by Au and Cu. E a for the CH 3 -CO 2 coupling step is 0.8 ~ 1.1 eV on Co, Ru, Rh, and Ag, 1.2 ~ 1.5 eV on Ni, Cu, Pd, and Ir, and 1.8 ~ 2.1 eV on Pt and Au. While the two E a are comparable for several metals in terms of DFT total energies, free energy analysis indicates CH 3 -CO 2 coupling to be much more rate-limiting than CH 4 activation. Overcoming it would require over 800 K even on the most active of the metals considered, Ru, which makes the formation of acetate not feasible on the monometallic metal surfaces. Instead, we propose that single atom alloys based on early transition metals doped into a host metal such as Ni(111) could be viable catalysts. The dopant sites serve to stabilize the transition state of C-C coupling while Ni sites continue to activate CH 4 , thereby significantly lowering the required temperature for acetate formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Elucidating interfacial active sites in ruthenium–boron nitride nanotube catalysts for efficient low-temperature ammonia-to-hydrogen conversion

Tailoring the interaction between metal nanoparticles and catalyst support presents a prominent strategy to enhance both the activity and durability in hydrogen (H 2 ) production catalysts. In this work, ruthenium nanoparticles (NPs) supported on boron nitride nanotubes (Ru/BNNT) are introduced as efficient and thermally robust catalysts for low-temperature ammonia (NH 3 ) decomposition. The unique curvature and ionic nature of BNNTs enable uniform Ru dispersion and metal-support interactions (MSIs), resulting in exceptional H 2 generation efficiency and long-term operational stability. In-situ transmission electron microscopy (TEM) reveals remarkable thermal resistance of Ru/BNNT with minimal nanoparticle sintering, while density functional theory (DFT) calculations uncover a dual-site mechanism in which interfacial Ru atoms promote NH 3 dissociation and adjacent Ru sites facilitate 2H* recombination and H 2 desorption. This cooperative interaction between metal NPs and the BNNT support underpins the outstanding catalytic performance and durability observed. In conclusion, the findings highlight the strategic potential of BNNTs as versatile supports for high-performance and stable catalysts in sustainable H 2 energy conversion and related catalytic processes.

36 MATERIALS SCIENCE↗

A biohybrid strategy for enabling photoredox catalysis with low-energy light

Natural systems drive the high-energy reactions of photosynthesis with efficient and broadband energy capture. Transition-metal photocatalysts similarly convert light into chemical reactivity, and yet suffer from light-limited operation and require blue-to-UV excitation. In photosynthesis, both light capture and reactivity have been optimized by separation into distinct sites. In this work, inspired by this modular architecture, we synthesized a biohybrid photocatalyst by covalent attachment of the photosynthetic light-harvesting protein R-phycoerythrin (RPE) to the transition-metal photocatalyst tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy) 3 ] 2+ ). Spectroscopic investigation found that absorbed photoenergy was efficiently funneled from RPE to [Ru(bpy) 3 ] 2+ . The utility of the biohybrid photocatalyst was demonstrated via an increase in yields for a thiol-ene coupling reaction and a cysteinyl-desulfurization reaction, including recovered reactivity at red wavelengths where [Ru(bpy) 3 ] 2+ alone does not absorb.

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Hydrotreatment of pyrolysis bio-oil: A review

Fast pyrolysis is an effective process to convert more than 60 wt. % of lignocellulosic materials into a bio-oil that can be further hydrotreated for transportation fuel production. However, bio-oil is acidic, viscous, and chemically unstable due to its high oxygen content. Therefore, increasing attention has being paid to deoxygenation of bio-oil through catalytic hydrotreatment into a “drop-in” fuel has been gaining attention from researchers. The first section of this review is devoted to summarize our current understanding of bio-oil composition. Bio-oil hydrotreatment is typically conducted in two-steps. In the first step, known as stabilization, the reactive carbonyl and carboxyl functional groups are transformed into alcohols at a temperature between 373 and 573 K. In the second step, between 623 and 673 K, cracking and hydro-deoxygenation (HDO) occurs. The most common catalysts used in the stabilization step are noble metals (Pt, Ru, Pd) supported on carbon and metal oxides (TiO2, Al2O3, SiO2, Fe2O3, ZrO2). The most common catalysts for deoxygenation and hydrocracking are sulfided CoMo or NiMo. More recently transition metal phosphides and carbides have been shown to be active. The effect of hydrotreatment parameters and the main global reaction mechanisms are discussed. In the first section, we update the progresses made on bio-oil composition, followed by a detailed discussion on the role of heterogeneous catalysts. Many of the bio-oil hydrotreament studies in the literature are based on model compound results. The reactions revealed by such approach are summarized and discussed. Although these studies provide valuable information for developing upgrading strategies, bio-oil chemistry is difficult to describe by model compounds. Thus, we also reviewed a smaller number of hydrotreatment studies of pyrolysis oil fractions. The presence of several oxygenated functional groups (phenols, carboxylic acids, carbonyls, alcohols) in monomeric and oligomeric molecules is a major challenge to study hydrotreatment reactions. Under realistic industrial operational conditions undesirable polymerization and crosslinking reactions leading to catalyst deactivation are very important. In spite of the extensive work on bio-oil hydrotreatment, the nature of the reactions happening in these complex oils is still poorly known. Pyrolytic lignin and sugars have been identified as important contributors to coke formation. Both fractions can then undergo successful hydrogenation or hydrogenolysis over the catalysts. The review ends with a discussion on future prospects and challenges to hydrotreat pyrolysis oils. Because bio-oil is a liquid formed by hundreds of molecules covering a wide range of molecular weights and functionalities, it is very unlikely that a single hydrotreatment technology that makes a good use of each of its molecules could be found. In fact, current hydrotreatment schemes sacrifice some fractions (convert them into low value products) to maximize the conversion of others into fuel. Separation of bio-oil in fractions and processing of each of them via hydrotreatment or by other suitable technology at optimized conditions with well suited catalysts to obtain high value products seems to be the most promising path to reduce hydrogen consumption, coke formation and enhance the economic viability of bio-oil refineries.

Han, Yinglei↗

Precious metal oxygen-evolving anodes for electrolytic reduction of metal oxides in molten LiCl-Li 2 O electrolyte

Understanding the electrochemical stability of oxygen-evolving anode materials in molten salt electrolytes is essential to enable decarbonized electrolytic reduction of metal oxides (e.g., used nuclear oxide fuels). Here, this work investigated three precious metals (Ir, Ru, and Pt) as oxygen-evolving anodes in molten LiCl-Li 2 O (99.0-1.0 wt%) at 650 °C. For consistent measurements, this work employed a three-electrode cell comprised of a two-phase Li-Bi (65-35 at%) reference electrode and a NiO counter electrode. Anodic polarization behavior of each anode was investigated via cyclic voltammetry (CV) and chronoamperometry. The onset potential for oxygen evolution was observed at E > 2.9 V (vs. Li/Li + ) for the Ir and Ru anodes and anodic current density was as high as 1.0 A cm -2 at 3.23 V. The dimensional stability of each anode was evaluated from long-term electrolysis experiments (10.0-32.1 h) at 3.23 V. Rapid consumption of the Pt anode was observed after the application of 26,453 C cm -2 with a reduction in diameter of about 15.8% due to the formation of a non-protective Li 2 PtO 3 compound. The formation of this compound was also observed during CV measurements as additional anodic waves at potentials more negative than that of oxygen evolution. In contrast, both the Ir and Ru anodes exhibited excellent dimensional stability with a reduction in diameter or thickness of less than 1.5% even after applying greater charge density of ~41,100 C cm -2 , demonstrating superior stability during oxygen evolution in the LiCl-Li 2 O electrolyte.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Six-coordinate ruthenium water oxidation catalysts bearing equatorial polypyridinedicarboxylato and axial phosphine ligands

Ruthenium catalysts for water oxidation combining multidentate ligands [2,2':6',2"-terpyridine]-6,6"-dicarboxylato (tda) and 2,2'-bipyridine-6,6'-dicarboxylato (bda) with apical phosphine ligands have been prepared. Here, these new complexes were fully characterized by standard spectroscopic and single-crystal X-ray crystallography analyses, and their redox properties were evaluated by electrochemistry. Specifically, [Ru II (tda)(tris(2-furyl)phosphine) 2 ] displayed two reversible redox waves that were assigned to the Ru II/III and Ru III/IV transitions, respectively. The number of turnovers in Ce IV -driven water oxidation reached 258 for the bda analog, and for the tda analog, early reaction rates were first order in initial catalyst concentration. The effects of adding fractional equivalents of Ce IV were studied using UV–vis spectroscopy. Steric and electronic changes in the axial phosphine ligand can exert their effects on the properties and catalytic activity of the resulting complexes, which may be useful when exploring other chemistry of these complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Superconductivity in Y 4 RuGe 8 with a Vacancy-Ordered CeNiSi 2 -Type Superstructure

In this work, we report a new compound, Y 4 RuGe 8 , with a transition metal vacancy-ordered CeNiSi 2 -type superstructure, which has a superconducting transition at 1.3 K. Y 4 RuGe 8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y 4 RuGe 8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y 4 RuGe 8 crystals are always twinned, crystallizing in the space group $P\bar{1}$(no. 2) with the lattice parameters a = 5.7680(1) Å, b = 8.2042(2) Å, c = 11.5093(3) Å, α = 79.696(1)degrees, β = 88.491(1)degrees, and γ = 79.637(2)degrees; this structure is a superstructure deriving from the higher symmetry CeNiSi 2 -type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi 2 prototype into infinite cis-trans Ge chains in Y 4 RuGe 8 . The presence of bulk superconductivity in Y 4 RuGe 8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K -2 mol -1 ) of the specific heat is greater than that (11 mJ K -2 mol -1 ) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y 4 RuGe 8 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗

Structurally Frustrated Remeika Phases: Tolerance Factor and Non-Kramers’ Ion Effects

Quantum materials that are found on the verge of structural, magnetic, and electronic instabilities are deep reservoirs for exotic phenomena. Our criteria to study the reported Ln 5 Ru 6 Sn 18 (Ln = Gd, Tb) are guided by the tolerance factor for Remeika phases─a class of intermetallic compounds with the general formula A 3 M 4 X 13 (where A = rare-earth element, M = transition metal, and X = tetrel), which can be viewed as structural analogues of pseudoperovskites (4 × ABX 3 ), with one of the tetrel atoms occupying the A-site. We have grown single crystals, up to 0.5 cm on the largest facet, of Gd 5 Ru 6 Sn 18 (a = 13.8052(12) Å) and Tb 5 Ru 6 Sn 18 (a = 13.7825(9) Å), which we expect to be on the verge of a formation instability. Bulk magnetic, heat capacity, and electrical transport measurements reveal unusual behavior that originates from the trivalent Gd and Tb ions, with deviations from typical metallic behavior and magnetic ordering that is short-range or disrupted in some other way. Furthermore, to better understand these phenomena, single-crystal neutron diffraction is investigated, which reveals short-range correlations among the partially occupied Tb and Sn sublattices, with 3D-ΔPDF analysis supporting direction-dependent local order. Taken together, these measurements show the utility of using tolerance factors in identifying materials that are likely to exhibit complex phenomena and uncover environments where a formation instability may strongly impact emergent bulk magnetic and electronic phenomena.

36 MATERIALS SCIENCE↗

Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO 2 (110) Surface

RuO 2 is one of the most active electrocatalysts toward oxygen evolution reaction (OER), but it suffers from rapid dissolution in electrochemical environments. It is also established experimentally that corrosion of metal oxides can, in fact, promote catalytic activity for OER owing to the formation of a surface hydrous amorphous layer. Furthermore, the mechanistic interplay between corrosion and OER across metal-oxide catalysts and to what degree these two processes are correlated are still debated. Herein, we employ ab initio molecular dynamics-based blue moon ensemble approach in combination with OER thermodynamic analysis to reveal a clear mechanistic coupling between Ru dissolution and OER at the RuO 2 (110)/water interface. Specifically, we demonstrate that (i) dynamic transitions between metastable dissolution intermediates greatly affect catalytic activity toward OER, (ii) dissolution and OER processes share common intermediates with OER promoting Ru detachment from the surface, (iii) the lattice oxygen can be involved in the OER, and (iv) the coupling between different OER intermediates formed at the same Ru site of the metastable dissolution state can lower the theoretical overpotential of OER down to 0.2 eV. Collectively, our findings illustrate the critical role of highly reactive metastable dissolution intermediates in facilitating OER and underscore the need for the incorporation of interfacial reaction dynamics to resolve apparent conflicts between theoretically predicted and experimentally measured OER overpotentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Atomic Structural Origin of the High Methanol Selectivity over In 2 O 3 –Metal Interfaces: Metal–Support Interactions and the Formation of a InO x Overlayer in Ru/In 2 O 3 Catalysts during CO 2 Hydrogenation

CO 2 hydrogenation to methanol is of great environmental and economic interest due to its potential to reduce carbon emissions and produce valuable chemicals in one single reaction. Compared with the unmodified traditional Cu/ZnO/Al 2 O 3 catalyst, an indium oxide (In 2 O 3 )-based catalyst can double the methanol selectivity from 30–50 to 60–100%. It is worth noting that over catalysts involving various active metals dispersed on indium oxide (M/In 2 O 3 , M = Pd, Ni, Au, etc.), although the methanol yield is boosted, the selectivity remains similar to that of plain In 2 O 3 despite the distinct chemical properties of the added metals. Here, to investigate the phenomena behind this behavior, we used RuO 2 /In 2 O 3 as a test catalyst. The results of ambient pressure photoelectron spectroscopy, in situ X-ray absorption fine structure, and time-resolved X-ray diffraction indicate that the structure of the RuO 2 /In 2 O 3 catalyst is highly dynamic in the presence of a reactive environment. Specifically, under CO 2 hydrogenation conditions, Ru clusters facilitate the reduction of In 2 O 3 to generate In 2 O 3–x aggregates, which encapsulate the Ru systems in a migration driven by thermodynamics. In this way, the Ru O sites for CH 4 production are blocked while creating RuO x –In 2 O 3–x interfacial sites with tunable metal–oxide interactions for selective methanol production. In an inverse oxide/metal configuration, indium oxide has properties not seen in its bulk phase that are useful for the binding and conversion of CO 2 . This work reveals the dynamic nature of In 2 O 3 -based catalysts, providing insights for a rational design of materials for the selective synthesis of methanol.

36 MATERIALS SCIENCE↗

Charge Transfer Dynamics in Dye-Sensitized Photocatalysts Using Metal Complex Sensitizers with Long-Wavelength Visible Light Absorption Based on Singlet–Triplet Excitation

An Os(II) polypyridyl complex was applied as a photosensitizer in dye-sensitized photocatalyst systems based on Pt-intercalated HCa 2 Nb 3 O 10 and Pt-loaded TiO 2 . The Os(II) complex exhibits a spin-forbidden but partially allowed triplet metal-to-ligand charge transfer ( 3 MLCT) transition, enabling broad visible light absorption up to 800 nm, which surpasses that of conventional Ru(II)-based dyes. Despite its shorter excited-state lifetime compared to Ru(II) complexes, efficient electron injection from the excited Os(II) dye into the semiconductor was confirmed. Under visible-light irradiation, the Os(II)- sensitized photocatalysts showed higher H 2 evolution activity than the Ru(II)-sensitized photocatalysts when sodium ascorbate was used as an electron donor, demonstrating effective utilization of long-wavelength visible light. In contrast, negligible H 2 evolution was observed when NaI was employed as a redox mediator for Z-scheme water splitting. Transient absorption spectroscopy revealed that the lack of activity stemmed from inefficient electron transfer from I − to oxidized Os(II). These findings highlight the importance of selecting appropriate redox mediators to fully exploit long-wavelength dyes for overall water splitting under visible light.

artificial photosynthesis↗

Multi-Scale Modeling for Plasma-Enhanced Ammonia Decomposition over Carbides and Nitrides

Ammonia is a carbon-free hydrogen carrier, but its decomposition typically requires high temperatures over costly Ru-based catalysts due to the large barrier for N≡N bond formation. We develop a multiscale framework combining density functional theory, zero-dimensional plasma kinetics, and microkinetic modeling to elucidate how non-thermal plasma (NTP) enables low-temperature NH 3 decomposition over Co-based carbides and nitrides, benchmarked against Ru and Co. Under thermal conditions, all catalysts are limited by N≡N bond formation, with Co 3 C(001) most active owing to its negatively charged surface, strong N* binding, and low activation barriers of N≡N bond formation. Plasma-induced vibrational excitation of NH 3 and its reactive radicals promotes a radical-driven •NH 2 –N* coupling pathway that dominates on Co 3 C(001) and Co 3 N(001), shifting the rate-limiting step to NH 3 (v1) dissociation, increasing turnover frequencies by up to 6 orders of magnitude, and reducing the temperature needed to reach a turnover frequency of 5 s –1 from >680 °C (Ru and Co under thermal condition) to 267 °C (Co 3 C) and 415 °C (Co 3 N). These results identify Co-based carbides and nitrides as promising plasma-active catalysts for energy-efficient hydrogen production from ammonia.

ammonia decomposition↗

High-Redox-Potential Chromophores for Visible-Light-Driven Water Oxidation at Low pH

Photochemical water oxidation at low pH requires chromophores with adequate photophysical properties and high redox potentials capable of oxidizing the catalysts. We report here a series of homoleptic Ru(II) polypyridyl complexes and their performances in photochemical water oxidation at pH 1 using persulfate as the sacrificial electron acceptor. These chromophores incorporate CF 3 or PO 3 H 2 groups to increase the RuIII/II standard potentials to 1.3–1.6 V versus NHE, while their homoleptic nature retains photophysical properties (absorption spectra, lifetimes, emission energies, emission quantum yields) comparable to [Ru(bpy) 3 ] 2+ . With [(bda)Ru(isq) 2 ] as the catalyst, the chromophores promote visible-light-driven water oxidation with high activity at low pH. The chromophores with phosphonate groups as substituents showed higher activity than expected based on driving force arguments. In addition, kinetic isotope effects as high as ~3 were measured, suggesting the involvement of concerted proton-coupled transfer pathways between the catalyst and the chromophores with the phosphonate group acting as the proton acceptor. These chromophores therefore carry out the light absorption, charge migration, and proton transfer roles of P 680 , Tyr161, and His190 in Photosystem II on a single molecule and are good candidates for photoelectrochemical water oxidation at low pH in dye-sensitized photoelectrochemical cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗