Publications
2024
Heim, G. P.; Bruening, M. A.; Musgrave, C. B.; Goddard, W. A.; Peters, J. C.; Agapie, T. Potassium ion modulation of the Cu electrode-electrolyte interface with ionomers enhances CO2 reduction to C2+ products. Joule. 2024.
Fishler, Y.; Leick, N.; Teeter, G.; Holewinski, A.; Smith, W. A. Layered Sn–Au Thin Films for Increased Electrochemical ATR-SEIRAS Enhancement. ACS Applied Materials & Interfaces. 2024, 16 (15), 19780-19791.
Chan, T.; Kong, C. J.; King, A. J.; Babbe, F.; Prabhakar, R. R.; Kubiak, C. P.; Ager, J. W. Role of Mass Transport in Electrochemical CO2 Reduction to Methanol Using Immobilized Cobalt Phthalocyanine. ACS Applied Energy Materials. 2024, 7 (8), 3091–3098.
Ke, S.; Mangum, J. S.; Zakutayev, A.; Greenaway, A. L.; Neaton, J. B. First-Principles Studies of the Electronic and Optical Properties of Zinc Titanium Nitride: The Role of Cation Disorder. Chemistry of Materials. 2024, 36 (7), 3164-3176.
Kim, Y.; Mendes, J. L.; Michelsen, J. M.; Shin, H. J.; Lee, N.; Choi, Y. J.; Cushing, S. K. Coherent charge hopping suppresses photoexcited small polarons in ErFeO3 by antiadiabatic formation mechanism. Science Advances. 2024, 10 (12).
Palmer, L. D.; Lee, W.; Dong, C.; Liu, R.; Wu, N.; Cushing, S. K. Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts Using Photomodulated X-ray Absorption Spectroscopy. ACS Nano. 2024, 18 (13), 9344-9353.
Choi, C.; Kwon, S.; Gao, Y.; Cheon, S.; Li, J.; Menges, F.; Goddard, W. A.; Wang, H. CO2-Promoted Electrocatalytic Reduction of Chlorinated Hydrocarbons. Journal of the American Chemical Society. 2024, 146 (12), 8486–8491.
Watkins, N. B.; Lai, Y.; Schiffer, Z. J.; Canestraight, V. M.; Atwater, H. A.; Agapie, T.; Peters, J. C.; Gregoire, J. M. Electrode Surface Heating with Organic Films Improves CO2 Reduction Kinetics on Copper. ACS Energy Letters. 2024, 9, (4), 1440-1445.
Chan, T.; Zoric, M. R.; Shandilya, A.; Loeb, C. K.; Barrett, J. A.; Cordones, A. A.; Kubiak, C. P. Simple Preparation and Characterization of Hybrid Cobalt Phthalocyanine on Multiwalled Carbon Nanotube Electrodes. ACS Applied Energy Materials. 2024, 7 (6), 2225-2233.
Pada Sarker, H.; Abild‐Pedersen, F.; Bajdich, M. Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO2. ChemPhysChem. 2024.
DOI: 10.1002/cphc.202400060
Yap, K. M. K.; Wei, W. J.; Rodríguez Pabón, M.; King, A. J.; Bui, J. C.; Wei, L.; Lee, S.; Weber, A. Z.; Bell, A. T.; Nielander, A. C.; Jaramillo, T. F. Modeling diurnal and annual ethylene generation from solar-driven electrochemical CO2 reduction devices. Energy & Environmental Science. 2024, 17 (7), 2453-2467.
Kang, R.; Zhao, Y.; Hait, D.; Gauthier, J. A.; Kempler, P. A.; Thurman, K. A.; Boettcher, S. W.; Head-Gordon, M. Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments. Chemical Science. 2024, 15 (13), 4996-5008.
Goddard, W. A.; Musgrave, C. B. Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides. The Journal of Physical Chemistry Letters. 2024, 15 (7), 1899-1907.
Zhao, Y.; Hu, X.; Stucky, G. D.; Boettcher, S. W. Thermodynamic, Kinetic, and Transport Contributions to Hydrogen Evolution Activity and Electrolyte-Stability Windows for Water-in-Salt Electrolytes. Journal of the American Chemical Society. 2024, 146 (5), 3438-3448.
Cho, J.; Medina, A.; Saih, I.; Il Choi, J.; Drexler, M.; Goddard, W. A.; Alamgir, F. M.; Jang, Seung S. 2D Metal/Graphene and 2D Metal/Graphene/Metal Systems for Electrocatalytic Conversion of CO2 to Formic Acid. Angewandte Chemie International Edition. 2024, 63 (12).
DeLuca, E. E.; Chan, T.; Taylor, J. M.; Lee, B.; Prabhakar, R. R.; Kubiak, C. P. Steric Effects on CO2 Reduction with Substituted Mn(bpy)(CO)3X-Type Catalysts on Multiwalled Carbon Nanotubes Reveal Critical Mechanistic Details. ACS Catalysis. 2024, 14 (3), 2071-2083.
Agbo, P. An Expansion of Polarization Control Using Semiconductor–Liquid Junctions. The Journal of Physical Chemistry Letters. 2024, 15 (4), 1135-1142.
Mangum, J. S.; Ke, S.; Gish, M.a K.; Raulerson, E. K.; Perkins, C. L.; Neaton, J. B.; Zakutayev, A.; Greenaway, A. L. Sn-assisted heteroepitaxy improves ZnTiN2 photoabsorbers. Journal of Materials Chemistry A. 2024, 12 (8), 4544-4554.
Aitbekova, A.; Watkins, N.; Richter, M. H.; Jahelka, P.; Peters, J. C.; Agapie, T.; Atwater, H. A. Molecular Additives Improve the Selectivity of CO2 Photoelectrochemical Reduction over Gold Nanoparticles on Gallium Nitride. Nano Letters. 2024, 24 (4), 1090-1095.
Yang, M. Y.; O’Mari, O.; Goddard, W. A.; Vullev, V. I. How Permanent Are the Permanent Macrodipoles of Anthranilamide Bioinspired Molecular Electrets? Journal of the American Chemical Society. 2024.
Bui, J. C.; Lees, E. W.; Marin, D. H.; Stovall, T. N.; Chen, L.; Kusoglu, A.; Nielander, A. C.; Jaramillo, T. F.; Boettcher, S. W.; Bell, A. T.; Weber, A. Z. Multi-scale physics of bipolar membranes in electrochemical processes. Nature Chemical Engineering. 2024, 1 (1), 45-60.
2023
Musgrave, C. B.; Li, Y.; Luo, Z.; Goddard, W. A. Dual atom catalysts for rapid electrochemical reduction of CO to ethylene. Nano Energy. 2023, 118, 108966.
Wei, W. J.; King, A. J.; Bui, J. C.; Weber, A. Z.; Bell, A. T. Co-Design of Multijunction Photoelectrochemical Devices for Unassisted CO2 Reduction to Multicarbon Products. Journal of The Electrochemical Society. 2023, 170, 126502.
Atwater, H. A. Artificial photosynthesis: A pathway to solar fuels. Physics Today. 2023, 76 (12), 32-39.
Kan, K.; Guevarra, D.; Zhou, L.; Jones, R. J. R.; Lai, Y.; Richter, M.; Gregoire, J. M. Accelerated Characterization of Electrode‐Electrolyte Equilibration. ChemCatChem. 2023, e202301300.
Zhou, L.; Shinde, A.; Chang, M.; Bruce Van Dover, R.; Thompson, M. O.; Gregoire, J. M. High throughput identification of complex rutile alloys for the acidic oxygen evolution reaction. Journal of Materials Chemistry A. 2023, 11 (46), 25262-25267.
Woods-Robinson, R.l.; Persson, K. A.; Zakutayev, A. Stability and synthesis across barium tin sulfide material space. Journal of Materials Chemistry A. 2023, 11 (45), 24948-24958.
Lee, D. U.; Joensen, B.; Jenny, J.; Ehlinger, V. M.; Lee, S.; Abiose, K.; Xu, Y.; Sarkar, A.; Lin, T. Y.; Hahn, C.; Jaramillo, T. F. Controlling Mass Transport in Direct Carbon Dioxide Zero-Gap Electrolyzers via Cell Compression. ACS Sustainable Chemistry & Engineering. 2023, 11 (46), 16661-16668.
Liang, J.; Ma, K.; Zhao, X.; Lu, G.; et al. Elucidating the Mechanism of Large Phosphate Molecule Intercalation Through Graphene-Substrate Heterointerfaces. ACS Applied Materials & Interfaces. 2023, 15 (40), 47649-47660.
Osella, S.; Goddard Iii, W. A.CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study. Journal of the American Chemical Society. 2023, 145 (39), 21319-21329.
Guevarra, D.; Kan, K.; Lai, Y.; Jones, R. J. R.; Zhou, L.; Donnelly, P.; Richter, M.; Stein, H. S.; Gregoire, J. M. Orchestrating nimble experiments across interconnected labs. Digital Discovery. 2023, 2 (6), 1806-1812.
Cherrette, V. L.; Babbe, F.; Cooper, J. K.; Zhang, J. Z. Octahedral Distortions Generate a Thermally Activated Phonon-Assisted Radiative Recombination Pathway in Cubic CsPbBr3 Perovskite Quantum Dots. The Journal of Physical Chemistry Letters. 2023, 14 (39), 8717-8725.
Zhou, B.; Ma, Y.; Ou, P.; Ye, Z.; et al. Light-driven synthesis of C2H6 from CO2 and H2O on a bimetallic AuIr composite supported on InGaN nanowires. Nature Catalysis. 2023.
Bui, J. C.; Lucas, É.; Lees, E. W.; Liu, A. K.; Atwater, H. A.; Xiang, C.; Bell, A. T.; Weber, A. Z. Analysis of bipolar membranes for electrochemical CO2 capture from air and oceanwater. Energy & Environmental Science. 2023, 16 (11), 5076-5095.
Sun, Q.; Oliveira, N. J.; Kwon, S.; Tyukhtenko, S.; et al. Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface. Nature Energy. 2023, 8 (8), 859-869.
Su, J.; Musgrave, C. B.; Song, Y.; Huang, L.; Liu, Y.; Li, G.; Xin, Y.; Xiong, P.; Li, Molly M.; Wu, H.; Zhu, M.; Chen, H. M.; Zhang, J.; Shen, H.; Tang, Ben Z.; Robert, M.; Goddard, W. A.; Ye, R. Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports. Nature Catalysis. 2023.
Bonchio, M.; Bonin, J.; Ishitani, O.; Lu, T.; Morikawa, T.; Morris, A. J.; Reisner, E.; Sarkar, D.; Toma, F. M.; Robert, M. Best practices for experiments and reporting in photocatalytic CO2 reduction. Nature Catalysis. 2023, 6 (8), 657-665.
Rome, G. A.; Intia, F.; Klein, T. R.; Schichtl, Z. G.; Tamboli, A. C.; Warren, E. L.; Greenaway, A. L. Transparent Conductive Encapsulants for Photoelectrochemical Applications. ChemElectroChem. 2023.
Qiao, Y.; Kastlunger, G.; Davis, R. C.; Rodriguez, C. A. G.; Vishart, A.; Deng, W.; Xu, Q.; Li, S.; Benedek, P.; Chen, J.; Schröder, J.; Perryman, J.; Lee, D.; Jaramillo, T. F.; Chorkendorff, I.; Seger, B. Mechanistic Insights into Aldehyde Production from Electrochemical CO2 Reduction on CuAg Alloy via Operando X-ray Measurements. ACS Catalysis. 2023, 13 (14), 9379-9391.
Statt, M. J.; Rohr, B. A.; Brown, K.; Guevarra, D.; Hummelshøj, J.; Hung, L.; Anapolsky, A.; Gregoire, J. M.; Suram, S. K. ESAMP: event-sourced architecture for materials provenance management and application to accelerated materials discovery. Digital Discovery. 2023, 2 (4), 1078-1088.
Qiao, Yu; Kastlunger, Georg; Davis, Ryan C.; et al. Mechanistic Insights into Aldehyde Production from Electrochemical CO2 Reduction on CuAg Alloy via Operando X-ray Measurements. ACS Catalysis. 2023, 13 (14), 9379-9391.
Horio, M.; Sumi, T.; Bullock, J.; Hirata, Y.; et al. Detecting driving potentials at the buried SiO2 nanolayers in solar cells by chemical-selective nonlinear x-ray spectroscopy. Applied Physics Letters. 2023, 123 (3), 31602.
Xu, Y.; Zheng, M.; Musgrave, C. B.; Zhang, L.; Goddard, W. A.; Bukowski, B. C.; Liu, Y. Assessing the Kinetics of Quinone–CO2 Adduct Formation for Electrochemically Mediated Carbon Capture. ACS Sustainable Chem. Eng. 2023, 11 (30), 11333-11341.
Li, S.; Kwon, S.; Goddard, W. A.; Houle, F. A. A stochastic description of pH within nanoscopic water pools. Cell Reports Physical Science. 2023, 4 (6), 101458.
Yap, K. M. K.; Lee, S.; Steiner, M. A.; Avilés Acosta, J. E.; Kang, D.; Kim, D.; Warren, E. L.; Nielander, A. C.; Jaramillo, T. F. A framework for understanding efficient diurnal CO2 reduction using Si and GaAs photocathodes. Chem Catalysis. 2023, 3 (6), 100641.
Avilés Acosta, J. E.; Lin, J. C.; Un Lee, D.; Jaramillo, T. F.; Hahn, C. Electrochemical Flow Reactor Design Allows Tunable Mass Transport Conditions for Operando Surface Enhanced Infrared Absorption Spectroscopy. ChemCatChem. 2023.
Lin, J.; Roh, I.; Yang, P. Photochemical Diodes for Simultaneous Bias-Free Glycerol Valorization and Hydrogen Evolution. J. Am. Chem. Soc. 2023.
Soobrian, B.; King, A. J.; Bui, J. C.; Weber, A. Z.; Bell, A. T.; Houle, F. A. Toward a Diverse Next-Generation Energy Workforce: Teaching Artificial Photosynthesis and Electrochemistry in Elementary Schools through Active Learning. J. Chem. Educ. 2023.
Jung, H.; Kim, C.; Yoo, H.; You, J.; Kim, J. S.; Jamal, A.; Gereige, I.; Ager, J. W.; Jung, H. Continuous-flow reactor with superior production rate and stability for CO2 reduction using semiconductor photocatalysts. Energy Environ. Sci. 2023, 16 (7), 2869-2878.
Corpus, K. M.; Bui, J. C.; Limaye, A. M.; Pant, L. M.; Manthiram, K.; Weber, A. Z.; Bell, A. T. Coupling covariance matrix adaptation with continuum modeling for determination of kinetic parameters associated with electrochemical CO2 reduction. Joule. 2023.
Dolmanan, S. B.; Böhme, A.; Fan, Z.; King, A. J.; Fenwick, A. Q.; Handoko, A. D.; Leow, W. R.; Weber, A. Z.; Ma, X.; Khoo, E.; Atwater, H. A.; Lum, Y. Local microenvironment tuning induces switching between electrochemical CO2 reduction pathways. J. Mater. Chem. A. 2023, 11 (25), 13493-13501.
Kim, Chanyeon; King, Alex J.; Aloni, Shaul; Toma, Francesca M.; Weber, Adam Z.; Bell, Alexis T. Codesign of an integrated metal–insulator–semiconductor photocathode for photoelectrochemical reduction of CO2 to ethylene. Energy Environ. Sci. 2023.
Prabhakar, R. R.; Lemerle, R.; Barecka, M.; Kim, M.; Seo, S.; Dayi, E.N.; Dei Tos, I.; Ager, J. W. TaOx electron transport layers for CO2 reduction Si photocathodes. J. Mater. Chem. A. 2023.
King, A. J.; Weber, A. Z.; Bell, A. T. Theory and Simulation of Metal–Insulator–Semiconductor (MIS) Photoelectrodes. ACS Appl. Mater. Interfaces. 2023, 15 (19), 23024-23039.
Epstein, A. R.; Spotte-Smith, E. W. C.; Venetos, M. C.; Andriuc, O.; Persson, K. A. Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics. J. Chem. Theory Comput. 2023.
Zhang, H.; Cheng, D.; Xiang, C.; Lin, M. Tuning the Interfacial Electrical Field of Bipolar Membranes with Temperature and Electrolyte Concentration for Enhanced Water Dissociation. ACS Sustainable Chem. Eng. 2023, 11 (21), 8044–8054.
Houle, F. A.; Yano, J.; Ager, J. W. Hurry Up and Wait: Managing the Inherent Mismatches in Time Scales in Natural and Artificial Photosynthetic Systems. ACS Catalysis. 2023, 12 (11), 7139-7158.
Musgrave, C. B.; Olsen, K.; Liebov, N. S.; Groves, J. T.; Goddard, W. A.; Gunnoe, T. B. Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry. ACS Catalysis. 2023, 13 (9), 6382-6395.
Watkins, N. B.; Schiffer, Z. J.; Lai, Y.; Musgrave, C. B.; Atwater, H. A.; Goddard, W. A.; Agapie, T.; Peters, J. C.; Gregoire, J. M. Hydrodynamics Change Tafel Slopes in Electrochemical CO2 Reduction on Copper. ACS Energy Lett. 2023, 8, 2185-2192.
Statt, M. J.; Rohr, B. A.; Guevarra, D.; Suram, S. K.; Morrell, T. E.; Gregoire, J. M. The Materials Provenance Store. Scientific Data. 2023, 10 (1), 184.
Zhu, K.; Naserifar, S.; Goddard, W. A.; Su, H. Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water. Phys. Chem. Chem. Phys. 2023, 25 (15), 10353-10366.
Utterback, J. K.; King, A. J.; Belman-Wells, L.; Larson, D. M.; Hamerlynck, L. M.; Weber, A. Z.; Ginsberg, N. S. Operando Label-Free Optical Imaging of Solution-Phase Ion Transport and Electrochemistry. ACS Energy Lett. 2023, 8 (3), 1785-1792.
Jung, H.; Ager, J. W. A tipping point for solar production of hydrogen? Joule. 2023, 7 (3), 459-461.
Nie, W.; Heim, G. P.; Watkins, N. B.; Agapie, T.; Peters, J. C. Organic Additive-derived Films on Cu Electrodes Promote Electrochemical CO2 Reduction to C2+ Products Under Strongly Acidic Conditions. Angew Chem Int Ed. 2023, 62 (12).
Gregoire, J. M.; Zhou, L.; Haber, J. A. Combinatorial synthesis for AI-driven materials discovery. Nature Synthesis. 2023.
Liu, H.; Michelsen, J. M.; Mendes, J. L.; Klein, I. M.; Bauers, S. R.; Evans, J. M.; Zakutayev, A.; Cushing, S. K. Measuring Photoexcited Electron and Hole Dynamics in ZnTe and Modeling Excited State Core-Valence Effects in Transient Extreme Ultraviolet Reflection Spectroscopy. J. Phys. Chem. Lett. 2023, 14 (8), 2106-2111.
Kempler, Paul A.; Nielander, Adam C. Reliable reporting of Faradaic efficiencies for electrocatalysis research. Nature Communications. 2023, 14 (1), 1158.
Schiffer, Z. J.; Cushing, S. Reports From The Frontier-Heterogeneous Electrocatalysts for Sustainable Electrochemical Synthesis. Electrochem. Soc. Interface. 2023, 32 (1), 37-39.
Zoric, M. R.; Chan, T.; Musgrave, C. B.; Goddard, W. A.; Kubiak, C. P.; Cordones, A. A. In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support. J. Chem. Phys. 2023, 158 (7), 74703.
Boehme, A.; Bui, J.; Fenwick, A. Q.; Bhide, R.; Feltenberger, C.; Welch, A. J.; King, A. J.; Weber, A. Z.; Bell, A. T.; Ardo, S.; Atwater, H. A. Direct Observation of the Local Microenvironment in Inhomogeneous CO2 Reduction Gas Diffusion Electrodes via Versatile pOH Imaging. Energy & Environmental Science. 2023, 4 (16), 1783-1795.
Tamtaji, M.; Cai, S.; Wu, W.; Liu, T.; et al. Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction. J. Mater. Chem. A. 2023, 11 (12), 7513-7525.
Andrei, V.; Roh, I.; Yang, P. Nanowire photochemical diodes for artificial photosynthesis. Science Advances. 2023, 9 (6).
Hossain, M. D.; Liu, Z.; Liu, H.; et al. The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe2. Chem Catalysis. 2023, 3 (1), 100489.
Sassenburg, M.; Kelly, M.; Subramanian, S.; Smith, W. A.; Burdyny, T. K. Zero-Gap Electrochemical CO2 Reduction Cells: Challenges and Operational Strategies for Prevention of Salt Precipitation. ACS Energy Lett. 2023, 8 (1), 321-331.
2022
Palfey, W. R.; Rossman, G. R.; Goddard, W. A. Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures. JGR Solid Earth. 2022, 128 (2).
Kumar Rao, K.; Zhou, L.; Lai, Y.; Richter, M.; Li, X.; Lu, Y.; Yano, J.; Gregoire, J.; Bajdich, M. Resolving Atomistic Structure and Oxygen Evolution Activity in Nickel Antimonates. J. Mater. Chem. A. 2022.
Yang, R.X.; McCandler, C. A.; Andriuc, O.; Siron, M.; Woods-Robinson, R.; Horton, M. K.; Persson, K. A. Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis. ACS Nano. 2022, 16 (12), 19873-19891.
Chen, H.; Sangalli, D.; Bernardi, M. First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2. Phys. Rev. Research. 2022, 4 (4), 43203.
Choi, C.; Wang, X.; Kwon, S.; et al. Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene. Nat. Nanotechnol. 2022, 18, 160-167.
Follmer, A. H.; Luedecke, K. M.; Hadt, R. G. μ-Oxo Dimerization Effects on Ground- and Excited-State Properties of a Water-Soluble Iron Porphyrin CO2 Reduction Catalyst. Inorg. Chem. 2022, 61 (50), 20493-20500.
Zhou, L.; Peterson, E. A.; Richter, M. H.; Lai, Y.; Neaton, J. B.; Gregoire, J. M. Fe Substitutions Improve Spectral Response of Bi2WO6-Based Photoanodes. ACS Appl. Energy Mater. 2022, 5 (12), 15333–15344
Musgrave III, C. B.; Prokofjevs, A.; Goddard III, W. A. Phosphine Modulation for Enhanced CO2 Capture: Quantum Mechanics Predictions of New Materials. J. Phys. Chem. Lett. 2022, 13 (48), 11183-11190.
Watkins, N. B.; Wu, Y.; Nie, W.; Peters, J. C.; Agapie, T. In Situ Deposited Polyaromatic Layer Generates Robust Copper Catalyst for Selective Electrochemical CO2 Reduction at Variable pH. ACS Energy Lett. 2022, 8 (1), 189-195.
Zhou, L.; Wang, Y.; Kan, K.; Lucana, D. M.; Guevarra, D.; Lai, Y.; Gregoire, J. M. Surveying Metal Antimonate Photoanodes for Solar Fuel Generation. ACS Sustainable Chem. Eng. 2022, 10 (48), 15898–15908.
Peterson, E. A.; Debela, T. T.; Gomoro, G. M.; Neaton, J. B.; Asres, G. A. Electronic structure of strain-tunable Janus WSSe–ZnO heterostructures from first-principles. RSC Adv. 2022, 12 (48), 31303-31316.
Xu, D.; Sullivan, I.; Xiang, C.; Lin, M. Comparative Study on Electrochemical and Thermochemical Pathways for Carbonaceous Fuel Generation Using Sunlight and Air. ACS Sustainable Chem. Eng. 2022, 10 (42), 13945-13954.
Culman, T. H.; Woods-Robinson, R.; Mangum, J. S.; et al. Nitrogen stabilizes the wurtzite polymorph in ZnSe1−xTex thin films. J. Mater. Chem. C. 2022, 10 (42), 15806-15815.
Kong, C. J.; Prabhakar, R. R.; Ager, J. W. Electrochemical conversion of carbon dioxide to methyl formate with flue gas as a feedstock. Chem Catalysis. 2022, 2 (9), 2124-2126.
Schnepf, R. R.; Tellekamp, M. B.; Saenz, T.; et al. Epitaxial ZnGeP2 Thin Films on Si and GaP by Reactive Combinatorial Sputtering in Phosphine. Crystal Growth & Design. 2022, 22 (10), 6131–6139.
Hong, K.; Tan, S.; McDermott, M. J.; et al. Shape-Controlled NaTaO3 by Flux-Mediated Synthesis. Adv Funct Materials. 2022, 32 (46), 2206641.
Sun, Y.; Shin, H.; Wang, F.; et al. Highly Selective Electrocatalytic Oxidation of Amines to Nitriles Assisted by Water Oxidation on Metal-Doped α-Ni(OH)2. J. Am. Chem. Soc. 2022, 144 (33), 15185-15192.
King, A. J.; Bui, J. C.; Bell, A. T.; Weber, A. Z. Establishing the Role of Operating Potential and Mass Transfer in Multicarbon Product Generation for Photoelectrochemical CO2 Reduction Cells Using a Cu Catalyst. ACS Energy Lett. 2022, 7 (8), 2694-2700.
Lei, Y.; Li, Y.; Lu, C.; et al. Perovskite superlattices with efficient carrier dynamics. Nature. 2022, 608 (7922), 317-323.
Siron, M.; Andriuc, O.; Persson, K. A. Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations. J. Phys. Chem. C. 2022, 126 (31), 13224-13236.
Cheng, W.; Richter, M. H.; Müller, R.; et al. Integrated Solar-Driven Device with a Front Surface Semitransparent Catalysts for Unassisted CO2 Reduction. Advanced Energy Materials. A. 2022, 12 (36), 2201062.
Greenaway, A. L.; Ke, S.; Culman, T.; et al. Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications. J. Am. Chem. Soc. 2022, 144 (30), 13673–13687.
Zhou, L.; Peterson, E. A.; Rao, K. K.; et al. Addressing solar photochemistry durability with an amorphous nickel antimonate photoanode. Cell Reports Physical Science. 2022, 3 (7), 100959.
Zhou, L.; Guevarra, D.; Gregoire, J. M. High throughput discovery of enhanced visible photoactivity in Fe-Cr vanadate solar fuels photoanodes. J. Phys. Energy. 2022, 4 (4).
Klein, I. M.; Liu, H.; Nimlos, D.; Krotz, A.; Cushing, S. K. AbInitio Prediction of Excited-State and Polaron Effects in Transient XUV Measurements of α-Fe2O3. J. Am. Chem. Soc. 2022, 144 (28), 12834-12841.
Li, J.; Halldin Stenlid, J.; Tang, M. T.; Peng, H.; Abild-Pedersen, F. Screening binary alloys for electrochemical CO2 reduction towards multi-carbon products. J. Mater. Chem. A. 2022, 10 (30), 16171-16181.
Khan, I. S.; Ablekim, T.; McGott, D. L.; Good, B.; Perkins, C. L.; Zakutayev, A. Codesigning Alloy Compositions of CdSeyTe1−y Absorbers and MgxZn1−xO Contacts to Increase Solar Cell Efficiency. Solar RRL. 2022.
Hait, D.; Oosterbaan, K. J.; Carter-Fenk, K.; Head-Gordon, M. Computing x-ray absorption spectra from linear-response particles atop optimized holes. J. Chem. Phys. 2022, 156 (20), 201104.
Segev, G.; et al. The 2022 Solar Fuels Roadmap. J. Phys. D: Appl. Phys. 2022, 55, 323003.
Roh, I.; Yu, S.; Lin, C.; Louisia, S.; Cestellos-Blanco, S.; Yang, P. Photoelectrochemical CO2 Reduction toward Multicarbon Products with Silicon Nanowire Photocathodes Interfaced with Copper Nanoparticles. J. Am. Chem. Soc. 2022, 144 (18), 8002-8006.
He, M.; Chang, X.; Chao, T.; Li, C.; Goddard, W. A.; Cheng, M.; Xu, B.; Lu, Q. Selective Enhancement of Methane Formation in Electrochemical CO2 Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu. ACS Catal. 2022, 12 (10), 6036-6049.
Bui, J. C.; Lees, E. W.; Pant, L. M.; Zenyuk, I. V.; Bell, A. T.; Weber, A. Z. Continuum Modeling of Porous Electrodes for Electrochemical Synthesis. Chem. Rev. 2022, 122 (12), 11022-11084.
Cunha, L. A.; Hait, D.; Kang, R.; Mao, Y.; Head-Gordon, M. Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. J. Phys. Chem. Lett. 2022, 13 (15), 3438-3449.
Luo, Y.; Chang, B. K.; Bernardi, M. Comparison of the Canonical Transformation and Energy Functional Formalisms for Ab Initio Calculations of Self-Localized Polarons. Phys. Rev. B 2022, 105 (15), 155132.
Lees, E. W.; Bui, J. C.; Song, D.; Weber, A. Z.; Berlinguette, C. P. Continuum Model to Define the Chemistry and Mass Transfer in a Bicarbonate Electrolyzer. ACS Energy Lett. 2022, 7 (2), 834–842.
Guevarra, D.; Zhou, L.; Richter, M. H.; Shinde, A.; Chen, D.; Gomes, C. P.; Gregoire, J. M. Materials Structure–Property Factorization for Identification of Synergistic Phase Interactions in Complex Solar Fuels Photoanodes. npj Comput Mater. 2022, 8 (1), 57.
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2021
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2020
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