SUNCAT Publications
Displaying 51 - 100 of 600
Strategies for Modulating the Catalytic Activity and Selectivity of Manganese Antimonates for the Oxygen Reduction Reaction. . ACS Catalysis, 12, 10826-10840. 2022.
Acid anion electrolyte effects on platinum for oxygen and hydrogen electrocatalysis. . Communications Chemistry, 5. 2022.
Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys. . npj Computational Materials, 8, 163. 2022.
New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research. . Energy & Environmental Science, 15, 3775-3794. 2022.
Screening binary alloys for electrochemical CO 2 reduction towards multi-carbon products. . Journal of Materials Chemistry A, 10, 16171-16181. 2022.
Addressing solar photochemistry durability with an amorphous nickel antimonate photoanode. . Cell Reports Physical Science. 2022.
Efficient and Stable Acidic Water Oxidation Enabled by Low-Concentration, High-Valence Iridium Sites. . ACS Energy Letters. 2022.
Origins of Wear-Induced Tungsten Corrosion Defects in Semiconductor Manufacturing during Tungsten Chemical Mechanical Polishing. . Applied Surface Science, 598, 153767. 2022.
Enhancing the connection between computation and experiments in electrocatalysis. . Nature Catalysis, 5, 374-381. 2022.
Lithium-Mediated Electrochemical Nitrogen Reduction: Tracking Electrode–Electrolyte Interfaces via Time-Resolved Neutron Reflectometry. . ACS Energy Letters, 7, 1939-1946. 2022.
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. . J. Comput. Chem.. 2022.
Unraveling Electronic Trends in O* and OH* Surface Adsorption in the MO2 Transition-Metal Oxide Series. . Journal of Physical Chemistry C, 126, 7903-7909. 2022.
First-Row Transition Metal Antimonates for the Oxygen Reduction Reaction. . ACS Nano, 16, 6334-6348. 2022.
Hubbard-corrected oxide formation enthalpies without adjustable parameters. . J. Phys. Commun.. 2022.
Catalytic Performance and Near-Surface X-ray Characterization of Titanium Hydride Electrodes for the Electrochemical Nitrate Reduction Reaction. . Journal of the American Chemical Society, 144, 5739-5744. 2022.
In Situ Studies of the Formation of MoP Catalysts and Their Structure under Reaction Conditions for Higher Alcohol Synthesis: The Role of Promoters and Mesoporous Supports. . The Journal of Physical Chemistry C, 126, 5575-5583. 2022.
Trends in oxygenate/hydrocarbon selectivity for electrochemical CO (2) reduction to C2 products. . Nature Communication, 13, 1-11. 2022.
Engineering metal–metal oxide surfaces for high-performance oxygen reduction on Ag–Mn electrocatalysts. . Energy & Environmental Science, 15, 1611-1629. 2022.
Characterization of a Dynamic Y2Ir2O7 Catalyst during the Oxygen Evolution Reaction in Acid. . The Journal of Physical Chemistry C, 126, 1751-1760. 2022.
Overcoming Hurdles in Oxygen Evolution Catalyst Discovery via Codesign. . ACS Chemistry of Materials, 34, 899-910. 2022.
Colloidal Platinum–Copper Nanocrystal Alloy Catalysts Surpass Platinum in Low-Temperature Propene Combustion. . Journal of the American Chemical Society, 144, 1612-1621. 2022.
Demonstration of photoreactor platform for on-sun unassisted photoelectrochemical hydrogen generation with tandem III–V photoelectrodes. . Chem Catalysis, 2, 195-209. 2022.
Microkinetic modeling of propene combustion on a stepped, metallic palladium surface and the importance of oxygen coverage. . ACS Catalysis, 12, 1742-1757. 2022.
Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. . Structural Dynamics, 9, 014101. 2022.
Engineering Surface Architectures for Improved Durability in III−V Photocathodes. . ACS Applied Materials and Interfaces. 2022.
Exploring Trends on Coupling Mechanisms toward C3 Product Formation in CO(2)R. . The Journal of Physical Chemistry C, 125, 26437-26447. 2021.
Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction. . Journal of the American Chemical Society, 143, 19341-19355. 2021.
Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface. . Chinese Journal of Chemical Physics. 2021.
Designing a Zn–Ag Catalyst Matrix and Electrolyzer System for CO2 Conversion to CO and Beyond. . Advanced Materials, 2103963. 2021.
Efficient Screening of Bi–Metallic Electrocatalysts for Glycerol Valorization. . Electrochimica Acta, 398, 139283. 2021.
Identifying higher oxygenate synthesis sites in Cu catalysts promoted and stabilized by atomic layer deposited Fe2O3. . Journal of catalysis, 404, 210-223. 2021.
Improving intrinsic oxygen reduction activity and stability: Atomic layer deposition preparation of platinum-titanium alloy catalysts. . Applied Catalysis B: Environmental, 300. 2022.
Monolayer support control and precise colloidal nanocrystals demonstrate metal-support interactions in heterogeneous catalysts. . Advanced Materials, 33, 2104533. 2021.
Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces. . Physical Chemistry Chemical Physics, 23, 22022-22034. 2021.
Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. . Journal of the American Chemical Society, 143, 14712-14725. 2021.
Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Anchored on NiFe Oxyhydroxide Catalyst. . Proceedings of the National Academy of Sciences. 2021.
The Role of Roughening to Enhance Selectivity to C2+ Products during CO2 Electroreduction on Copper. . ACS Energy Letters, 6, 3252-3260. 2021.
Guiding the Catalytic Properties of Copper for Electrochemical CO2 Reduction by Metal Atom Decoration. . ACS Appl. Mater. Interfaces, 13, 52044-52054. 2021.
MCML: combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. . Journal of Computational Chemistry. 2021.
Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces. . ACS Applied Energy Materials, 4, 8201-8210. 2021.
Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site. . Proceedings of the National Academy of Sciences, 118, e2106527118. 2021.
Dynamics and Hysteresis of Hydrogen Intercalation and Deintercalation in Palladium Electrodes: A Multimodal In Situ X-ray Diffraction, Coulometry, and Computational Study. . Chemistry of Materials , 33, 5872-5884. 2021.
Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction. . ChemElectroChem, 8, 2467-2478. 2021.
Ultrafast Adsorbate Excitation Probed with Subpicosecond-Resolution X-Ray Absorption Spectroscopy. . Physical Review Letters, 127, 016802. 2021.
Insights and comparison of structure–property relationships in propane and propene catalytic combustion on Pd-and Pt-based catalysts. . Journal of Catalysis, 401, 89-101. 2021.
Understanding Degradation Mechanisms in SrIrO3 Oxygen Evolution Electrocatalysts: Chemical and Structural Microscopy at the Nanoscale. . Advanced Functional Materials, 31. 2021.