Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “down 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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Discovering Ni/Cu Single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study

Direct methane conversion to liquid fuels or value-added chemicals is a promising technology to utilize natural resources without resorting to further petroleum extraction. However, discovering efficient catalysts for this reaction is challenging due to either coke formation or unfavorable C-H bond activation. Herein, we design single-atom alloy (SAA) catalysts to simultaneously eliminate the above two bottlenecks based on mechanism-guided strategies: (1) the active single atom enables favorable C-H bond breaking and (2) the less reactive host metal facilitates C-C coupling and thus avoids strong binding of carbonaceous species. Employing electronic structure theory calculations, we screened the stability of multiple SAAs with 3d-5d transition metals atomically dispersed on a copper surface in terms of avoiding dopant aggregation and segregation. We then evaluated reactivities of the stable SAAs as catalysts for direct methane conversion to C2 products, including methane dehydrogenation and C-C coupling mechanisms. Combining selectivity analysis with kinetic modeling, we predicted that nickel dispersed on copper, i.e., Ni/Cu SAA, is a highly active and selective catalyst that can efficiently transform methane to ethylene. This work designs efficient SAA catalysts for direct methane activation and provides chemical insights into engineering compositions of SAAs to tune their catalytic performances.

Kothakonda, Manish↗
DOE OSTI2026

NH 3 -Mediated Reactive Capture and Conversion: Integrating CO 2 Absorption from Flue Gas with CO Production via NH 4 HCO 3 Electrolysis

Efficient carbon capture and utilization require strategies that minimize energy penalties of CO 2 regeneration and compression. Reactive capture and conversion (RCC) address this challenge by integrating capture with direct electrochemical conversion. Here, we show an NH3-mediated tandem RCC system that couples capture of CO 2 from simulated flue gas (10% v/v CO 2 in N 2 ) with electroreduction of NH 4 HCO 3 to CO over a Ni single-atom catalyst (Ni-SAC). Speciation modeling and capture experiments revealed that a deep CO 2 capture with C/N ratio of 0.65 was achieved using 2.5 M NH 3 from simulated flue gas. Electrolysis of the resulting NH 4 HCO 3 on the Ni- SAC delivered an 85% CO Faradaic efficiency at 100 mA/cm 2 with excellent tolerance to NH 3 /NH 4 + as confirmed by DFT calculations and ab initio molecular dynamics (AIMD) simulations. Further, the technoeconomic analysis established a levelized total cost of CO manufacturing of $25.43/kmol, gauging the practical viability. Overall, this study holds great potential to decarbonize the chemical manufacturing industry while reducing synthetic production costs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Achieving High-Yield Conversion of Janus Transition Metal Dichalcogenides on Diverse Substrates

Janus transition metal dichalcogenides (TMDCs) with intrinsic broken mirror symmetry and vertical dipole moment provide an additional degree of freedom to manipulate material symmetry down to atomic-layer thickness. However, despite advances in synthesis strategies, fundamental understanding of this atomic substitution process remains limited, which has impeded their implementation in advanced devices. Here, by using a room-temperature atomic-layer substitution (RT-ALS) strategy, we systematically investigate the critical factors facilitating the high-yield conversion of Janus TMDCs on diverse substrates. Combining Raman spectroscopy probes, X-ray photoelectron spectroscopy (XPS) measurements, and density functional theory (DFT) calculations, we demonstrate that substrates with enhanced electron doping or larger surface polarity substantially benefit the conversion of Janus TMDCs reaching a near-unity yield. Intriguingly, the strong affinity between Janus TMDCs and substrates (e.g., Au) brings about abnormal Raman spectroscopic phenomena. These findings highlight the significance of substrates in achieving the reliable synthesis of Janus two-dimensional materials with improved homogeneity on various substrates. In addition, this takes us one step closer to utilizing Janus TMDCs as a versatile platform in next-generation optoelectronic devices, sensors, and quantum technologies.

Doping↗
DOE OSTI2025

Computational Investigation of a CO 2 Conversion Strategy via Diels–Alder Reaction in a Carbon Capture Solvent

Molecular-level insights into reactive separations are crucial for the design of new conversion pathways of carbon dioxide (CO 2 ). This work explores a postulated pathway that directs CO 2 to undergo inverse-electron-demand Diels–Alder reactions to produce heterocycles using the CO 2 chemically fixed on water-lean solvent molecules. Density functional theory calculations are applied to evaluate the lowest unoccupied molecular orbital (LUMO) energies of three types of reactants (1,3-butadiene, 1,3-cyclohexadiene, and 1,2,4,5-tetrazine) with various functional substituents. These calculations also provide a data set (5.8k data) for developing a machine learning model to efficiently predict LUMO energies. A computational screening of LUMO energies for an additional 47k diene and tetrazine candidates is performed, and a list of candidates with lowered LUMO energies by electron-withdrawing substituents is provided. These candidates are further examined by their reaction energy barriers computed from the interatomic potential or density functional theory. Two major energy barriers are identified, one for the proton transfer within the water-lean solvent and the other for the CO 2 transfer from the solvent molecule to the reactant candidate (diene or tetrazine). The functional substituents have a more significant impact on the second barrier but a very slight one on the first barrier. This exploratory work demonstrates a new possibility for guiding experimental efforts toward the chemical conversion of fixated CO 2 to value-added compounds.

Chemical reactions↗
DOE OSTI2026

Urea-to-Ammonia Conversion at Proteus mirabilis Modified Pt–Ni/BDD Electrodes

Efficient wastewater recycling technologies are essential for long-duration space missions and sustainable water management on Earth. Here, a bioelectrochemical system integrating Proteus mirabilis with a platinum–nickel-modified boron-doped diamond electrode (Pt–Ni/BDDE) for urea-to-ammonia conversion in synthetic urine is presented. Immobilized P. mirabilis catalyzes enzymatic ureolysis, converting urea into ammonia, which is subsequently oxidized electrochemically, and no direct electrochemical urea oxidation is observed. Cyclic voltammetry (CV) of P. mirabilis on Pt–Ni/BDDE in 0.1 M urea and synthetic urine revealed a broad anodic oxidation peak at approximately 0.55–0.75 V vs Ag/AgCl (sat. KCl), corresponding to ammonia oxidation. Control experiments using bare BDDE and Pt–Ni/BDDE in synthetic urine showed no oxidation peak, establishing that the bioelectrocatalytic response originates exclusively from the bioelectrode interface. Chronoamperometry studies revealed that immobilization potential and time critically influenced bacterial adhesion and electrochemical response, with optimal conditions yielding a maximum current density of 0.0055 mA·cm –2 . These quantitative results establish that microbial ureolysis can be efficiently coupled with advanced electrode materials for urea-to-ammonia conversion, offering a promising self-sustaining strategy for urine processing and water recovery in closed-loop life support systems.

Ammonia↗
DOE OSTI2023

Activity of Silica-Alumina for the Conversion of Polyethylene into Tunable Aromatics Below Pyrolytic Temperatures

Plastic waste is a mounting problem that lacks global strategy, largely due to inadequate recycling capabilities. One alternative gaining traction in the heterogeneous catalysis community is the upcycling of polyolefins into value-added products, such as hydrogen-free conversion to alkylaromatic compounds over Pt/Al 2 O 3 . Here, we examined the activity of nominally metal-free, mesoporous silica-alumina mixed oxide materials (SiO 2 –Al 2 O 3 ) for the conversion of polyethylene into aromatic compounds at temperatures of and below 280 °C. Yields with the silica-alumina catalysts are comparable to those obtained over Pt(1 wt %)/Al 2 O 3 under identical conditions, and product selectivity can be tuned by altering reaction conditions or the acid site density of the SiO 2 –Al 2 O 3 . Notably, the fraction of polyaromatic products increases with the Brønsted acid site density of the catalyst, as does the degree of polymer deconstruction. These catalysts can be reused without regeneration, and their activity improves with each recycling event, producing soluble product yields up to 83%. Preliminary work on the mechanism of the reaction suggests that acid sites are responsible for initiating depolymerization and aromatization reactions, in analogy to previous work in the literature. Finally, this work showcases the activity of SiO 2 –Al 2 O 3 for polyolefin deconstruction/aromatization at subpyrolytic temperatures and lays the foundation for future studies involving solid acid and bifunctional catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

BiVO 4 –Liquid Junction Photovoltaic Cell with 0.2% Solar Energy Conversion Efficiency

BiVO 4 is an important photoanode material for water oxidation, but its photoelectrochemistry regarding the triiodide/iodide redox couple is not well understood. Here, we use a combination of open circuit potential measurements, photoelectrochemical scans, and liquid surface photovoltage spectroscopy (SPS) to confirm that BiVO 4 /triiodide/iodide electrolyte contacts produce up to 0.55 V photovoltage under 23 mW/cm –2 illumination from a 470 nm LED. Inspired by these results, we construct FTO/BiVO 4 /KI(I 2 ) aq /Pt sandwich photoelectrochemical cells from electrochemically grown 0.5 × 0.5 cm 2 BiVO 4 and Mo-doped BiVO 4 films. Under AM 1.5 illumination, the devices have up to 0.22% energy conversion efficiency, 0.32 V photovoltage, and 1.8 mA cm –2 photocurrent. Based on SPS, hole transfer to iodide is sufficiently fast to prevent the competing water oxidation reaction. Mo doping increases the incident photon-to-current efficiency to up to 55% (at 425 nm under front illumination) by improving the BiVO 4 conductivity, but this comes at the expense of a lower photovoltage resulting from recombination at the Mo defects and a detrimental Schottky junction at the interface with FTO. Additional photovoltage losses are caused by the offset between the BiVO 4 valence band edge and the triiodide/iodide electrochemical potential and by electron back transfer to iodide at the FTO back contact (shunting). Overall, this work provides the first example of a BiVO 4 –liquid photovoltaic cell and an analysis of its limitations. Finally, even though the larger band gaps of metal oxides constrain their solar energy conversion efficiency, their transparency to visible light and deep valence bands makes them suitable for tandem photovoltaic devices.

14 SOLAR ENERGY↗
DOE OSTI2024

Modulating CO 2 Electrocatalytic Conversion to the Organics Pathway by the Catalytic Site Dimension

Electrochemical reduction of carbon dioxide to organic chemicals provides a value-added route for mitigating greenhouse gas emissions. Here, we report a family of carbon-supported Sn electrocatalysts with the tin size varying from single atom, ultrasmall clusters to nanocrystallites. High single-product Faradaic efficiency (FE) and low onset potential of CO 2 conversion to acetate (FE = 90% @ –0.6 V), ethanol (FE = 92% @ –0.4 V), and formate (FE = 91% @ –0.6 V) were achieved over the catalysts of different active site dimensions. The CO 2 conversion mechanism behind these highly selective, size-modulated p-block element catalysts was elucidated by structural characterization and computational modeling, together with kinetic isotope effect investigation.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Integrated CO 2 Capture and Conversion by a Robust Cu(I)-Based Metal–Organic Framework

Metal-organic frameworks (MOFs) have shown promise in both capturing CO 2 under flue gas conditions and converting it into valuable chemicals. However, the development of a single MOF capable of capturing and selectively converting CO 2 has remained elusive due to lack of harmonious combination of selectivity, water stability, and reactivity. For example, Cu(I)-based MOFs are particularly effective for CO 2 conversion, but they do not typically exhibit selective CO 2 adsorption and often suffer from instability in the presence of air and moisture. Developing a Cu(I) MOF that is stable under flue gas conditions while also capturing CO 2 from this mixture would likely afford a material capable of selectively capturing and converting CO 2 in an integrated pathway, which would represent a significant advancement in this field. In this study, we introduce NU-2100, an ultramicroporous Cu(I) MOF, which exhibits both selectivity for CO 2 adsorption and great stability even in the presence of moisture and air. Comprehensive evaluations involving exposure to air, oxygen, water, and varying temperatures reveal that NU-2100 demonstrates superior stability compared to other known Cu(I) MOFs. Utilizing adsorption isotherms and thermogravimetric analysis coupled with gas chromatography-mass spectrometry (TGA-GCMS), we establish the high selectivity of NU-2100 for CO 2 over common flue gas components, including water, nitrogen, and oxygen. Additionally, under mild reaction conditions (50 °C and H 2 :CO 2 = 3:1), NU-2100 exhibits CO 2 capture and catalytic conversion to formic acid with 100% selectivity. Furthermore, this study marks an important step towards the design of next-generation MOFs capable of integrated carbon capture and utilization (iCCU) under industrial conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Porous and Amorphous Mn x Mo 3 S 13 Chalcogel Electrode for High-Capacity Conversion-Based Lithium-Ion Batteries

While Li-ion batteries (LIBs) are a leading energy storage technology, their energy densities are limited by the low capacity of conventional intercalation cathodes, driving interest in high energy-density Li–S batteries that make use of conversion chemistry. Achieving high capacity, reversibility, and cycle stability, and controlling volume changes in conversion batteries during the charge–discharge process, however, remains challenging. Here, in this study, we present a porous, amorphous, sulfide-based Mn x Mo 3 S 13 chalcogel, which concurrently offers high capacity and cycle stability. The solution-processable room temperature synthesized Mn x Mo 3 S 13 (x = 0.25) chalcogel exhibits a local structure that resembles the Mo 3 S 13 cluster with Mn 2+ distributed across the Mo 3 S 13 matrix, as determined by synchrotron X-ray pair distribution function (PDF) and extended X-ray absorption fine structure (EXAFS). Ab initio molecular dynamics (AIMD) simulations reveal that Mn 2+ incorporation shortens the polysulfide chain in the gel matrix compared to the Mo 3 S 13 chalcogel, while forming a coordination environment with disulfide groups, analogous to the experimental findings. A Li/Mn 0.25 Mo 3 S 13 half-cell delivers 897 mAh g –1 capacity during the first discharge and retains 571 mAh g –1 capacity after 100 cycles at a C/3 rate. Distribution of relaxation time (DRT) unveils a stable solid–electrolyte interphase (SEI) formation upon cycling that enables charge–discharge reversibility. Here, the enhanced capacity retention and cycle stability compared to those of the Li/Mo 3 S 13 cell are attributed to the reduced dissolution of active mass into the electrolyte, facilitated by the formation of shorter polysulfide chains within the Mn 0.25 Mo 3 S 13 structure and the strong affinity of Lewis-acidic Mn 2+ for polysulfide anions generated during the charge–discharge process of the Li/Mn 0.25 Mo 3 S 13 cell. Thus, this work illustrates a design principle of material for high-capacity and cycle-stable Li-metal sulfide batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows

Ion mobility (IM) is often combined with LC-MS experiments to provide an additional dimension of separation for complex sample analysis. While highly complex samples are better characterized by the full dimensionality of LC-IM-MS experiments to uncover new information, downstream data analysis workflows are often not equipped to properly mine the additional IM dimension. For many samples the data acquisition benefits of including IM separations are all that is necessary to uncover sample information and the full dimensionality of the data is not required for data analysis. Post-acquisition reduction and adaptation of the dimensions of LC-IM-MS and IM-MS experiments into an LC-MS format opens the possibility to use a plethora of existing software tools. In this work, we developed data file conversion tools to reduce the complexity of IM data analysis. Three data file transformations are introduced in the PNNL PreProcessor software: 1) mapping the IM axis to the LC axis for IM-MS data, 2) converting the drift time vs. m/z space to CCS/z vs m/z space, and 3) transforming All Ions IM/MS mobility aligned fragmentation data to a standard LC-MS DDA data file format. Finally, these new data file conversions are demonstrated with corresponding lipidomics and proteomics workflows that leverage existing LC-MS data analysis software to highlight the benefits of the data transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Photon–photon chemical thermodynamics of frequency conversion processes in highly multimode systems

Abstract Frequency generation in highly multimode nonlinear optical systems is inherently a complex process, giving rise to an exceedingly convoluted landscape of evolution dynamics. While predicting and controlling the global conversion efficiencies in such nonlinear environments has long been considered impossible, here, we formally address this challenge even in scenarios involving a very large number of spatial modes. By utilizing fundamental notions from optical statistical mechanics, we develop a universal theoretical framework that effectively treats all frequency components as chemical reactants/products, capable of undergoing optical thermodynamic reactions facilitated by a variety of multi-wave mixing effects. These photon–photon reactions are governed by conservation laws that directly determine the optical temperatures and chemical potentials of the ensued chemical equilibria for each frequency species. In this context, we develop a comprehensive stoichiometric model and formally derive an expression that relates the chemical potentials to the optical stoichiometric coefficients, in a manner akin to atomic/molecular chemical reactions. This advancement unlocks new predictive capabilities that can facilitate the optimization of frequency generation in highly multimode photonic arrangements, surpassing the limitations of conventional schemes that rely exclusively on nonlinear optical dynamics. Notably, we identify a universal regime of Rayleigh–Jeans thermalization where an optical reaction at near-zero optical temperatures can promote the complete and entropically irreversible conversion of light to the fundamental mode at a target frequency. Our theoretical results are corroborated by numerical simulations in settings where second-harmonic generation, sum-frequency generation and four-wave mixing processes can manifest.

Optics↗
DOE OSTI2020

Rainforest-to-pasture conversion stimulates soil methanogenesis across the Brazilian Amazon

The Amazon rainforest is a biodiversity hotspot and large terrestrial carbon sink threatened by agricultural conversion. Rainforest-to-pasture conversion stimulates the release of methane, a potent greenhouse gas. The biotic methane cycle is driven by microorganisms; therefore, this study focused on active methane-cycling microorganisms and their functions across land-use types. We collected intact soil cores from three land use types (primary rainforest, pasture, and secondary rainforest) of two geographically distinct areas of the Brazilian Amazon (Santarém, Pará and Ariquemes, Rondônia) and performed DNA stable-isotope probing coupled with metagenomics to identify the active methanotrophs and methanogens. At both locations, we observed a significant change in the composition of the isotope-labeled methane-cycling microbial community across land use types, specifically an increase in the abundance and diversity of active methanogens in pastures. We conclude that a significant increase in the abundance and activity of methanogens in pasture soils could drive increased soil methane emissions. Furthermore, we found that secondary rainforests had decreased methanogenic activity similar to primary rainforests, and thus a potential to recover as methane sinks, making it conceivable for forest restoration to offset greenhouse gas emissions in the tropics. These findings are critical for informing land management practices and global tropical rainforest conservation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Wavelength conversion through plasmon-coupled surface states

Surface states generally degrade semiconductor device performance by raising the charge injection barrier height, introducing localized trap states, inducing surface leakage current, and altering the electric potential. We show that the giant built-in electric field created by the surface states can be harnessed to enable passive wavelength conversion without utilizing any nonlinear optical phenomena. Photo-excited surface plasmons are coupled to the surface states to generate an electron gas, which is routed to a nanoantenna array through the giant electric field created by the surface states. The induced current on the nanoantennas, which contains mixing product of different optical frequency components, generates radiation at the beat frequencies of the incident photons. We utilize the functionalities of plasmon-coupled surface states to demonstrate passive wavelength conversion of nanojoule optical pulses at a 1550 nm center wavelength to terahertz regime with efficiencies that exceed nonlinear optical methods by 4-orders of magnitude.

42 ENGINEERING↗
DOE OSTI2023

Theory predicts UV/vis-to-IR photonic down conversion mediated by excited state vibrational polaritons

This work proposes a photophysical phenomenon whereby ultraviolet/visible (UV/vis) excitation of a molecule involving a Franck-Condon (FC) active vibration yields infrared (IR) emission by strong coupling to an optical cavity. The resulting UV/vis-to-IR photonic down conversion process is mediated by vibrational polaritons in the electronic excited state potential. It is shown that the formation of excited state vibrational polaritons (ESVP) via UV/vis excitation only involve vibrational modes with both a non-zero FC activity and IR activity in the excited state. Density functional theory calculations are used to identify 1-Pyreneacetic acid as a molecule with this property and the dynamics of ESVP are modeled. Overall, this work introduces an avenue of polariton chemistry where excited state dynamics are influenced by the formation of vibrational polaritons. Along with this, the UV/vis-to-IR photonic down conversion is potentially useful in both sensing excited state vibrations and quantum transduction schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Optomechanical ring resonator for efficient microwave-optical frequency conversion

Phonons traveling in solid-state devices are emerging as a universal excitation for coupling different physical systems. Phonons at microwave frequencies have a similar wavelength to optical photons in solids, enabling optomechanical microwave-optical transduction of classical and quantum signals. It becomes conceivable to build optomechanical integrated circuits (OMIC) that guide both photons and phonons and interconnect photonic and phononic devices. Here, we demonstrate an OMIC including an optomechanical ring resonator (OMR), where co-resonant infrared photons and GHz phonons induce significantly enhanced interconversion. The platform is hybrid, using wide bandgap semiconductor gallium phosphide (GaP) for waveguiding and piezoelectric zinc oxide (ZnO) for phonon generation. The OMR features photonic and phononic quality factors of >1 × 10 5 and 3.2 × 10 3 , respectively. The optomechanical interconversion between photonic modes achieved an internal conversion efficiency $η_i$ = (2.1 ± 0.1)% and a total device efficiency $η_{tot}$ = 0.57 x 10 -6 at a low acoustic pump power of 1.6 mW. The efficient conversion in OMICs enables microwave-optical transduction for quantum information and microwave photonics applications.

42 ENGINEERING↗
DOE OSTI2024

Atomically synergistic Zn-Cr catalyst for iso-stoichiometric co-conversion of ethane and CO2 to ethylene and CO

Abstract Developing atomically synergistic bifunctional catalysts relies on the creation of colocalized active atoms to facilitate distinct elementary steps in catalytic cycles. Herein, we show that the atomically-synergistic binuclear-site catalyst (ABC) consisting of $${{{{{\rm{Zn}}}}}}^{\delta+}$$ Zn δ + -O-Cr 6+ on zeolite SSZ-13 displays unique catalytic properties for iso-stoichiometric co-conversion of ethane and CO 2 . Ethylene selectivity and utilization of converted CO 2 can reach 100 % and 99.0% under 500 °C at ethane conversion of 9.6%, respectively. In-situ/ex-situ spectroscopic studies and DFT calculations reveal atomic synergies between acidic Zn and redox Cr sites. $${{{{{\rm{Zn}}}}}}^{\delta+}$$ Zn δ + ( $$0 \, < \, \delta \, < \, 2$$ 0 < δ < 2 ) sites facilitate β-C-H bond cleavage in ethane and the formation of Zn-H δ - hydride, thereby the enhanced basicity promotes CO 2 adsorption/activation and prevents ethane C-C bond scission. The redox Cr site accelerates CO 2 dissociation by replenishing lattice oxygen and facilitates H 2 O formation/desorption. This study presents the advantages of the ABC concept, paving the way for the rational design of novel advanced catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Direct observation of ultrafast symmetry reduction during internal conversion of 2-thiouracil using Coulomb explosion imaging

The photochemistry of heterocyclic molecules plays a decisive role for processes and applications like DNA photo-protection from UV damage and organic photocatalysis. The photochemical reactivity of heterocycles is determined by the redistribution of photoenergy into electronic and nuclear degrees of freedom, initially involving ultrafast internal conversion. Most heterocycles are planar in their ground state and internal conversion requires symmetry breaking. To lower the symmetry, the molecule must undergo an out-of-plane motion, which has not yet been observed directly. Here we show using the example of 2-thiouracil, how Coulomb explosion imaging can be utilized to extract comprehensive information on this molecular deformation, linking the extracted deplanarization of the molecular geometry to the previously studied temporal evolution of its electronic properties. Particularly, the protons of the exploded molecule are well-suited messengers carrying rich information on its geometry at distinct times after electronic excitation. We expect that our new analysis approach centered on these peripheral protons can be adapted as a general concept for future time-resolved studies of complex molecules in the gas phase.

Chemical physics↗