Search Results - "Peterson, Andrew A."

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution by Lindgren, Per, Kastlunger, Georg, Peterson, Andrew A

“…Platinum is a nearly perfect catalyst for the hydrogen evolution reaction, and its high activity has conventionally been explained by its…”
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Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts by Peterson, Andrew A, Nørskov, Jens K

“…The electrochemical reduction of CO2 into hydrocarbons and alcohols would allow renewable energy sources to be converted into fuels and chemicals. However, no…”
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Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces by Kastlunger, Georg, Lindgren, Per, Peterson, Andrew A

“…The simulation of electrochemical reaction dynamics from first principles remains challenging, since over the course of an elementary step, an electron is…”
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Competition between CO2 Reduction and H2 Evolution on Transition-Metal Electrocatalysts by Zhang, Yin-Jia, Sethuraman, Vijay, Michalsky, Ronald, Peterson, Andrew A

“…The well-known hydrogen evolution reaction (HER) volcano plot describes the relationship between H binding energy and the corresponding hydrogen evolution…”
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Active and Selective Conversion of CO2 to CO on Ultrathin Au Nanowires by Zhu, Wenlei, Zhang, Yin-Jia, Zhang, Hongyi, Lv, Haifeng, Li, Qing, Michalsky, Ronald, Peterson, Andrew A, Sun, Shouheng

“…In this communication, we show that ultrathin Au nanowires (NWs) with dominant edge sites on their surface are active and selective for electrochemical…”
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Catalytic Activities of Sulfur Atoms in Amorphous Molybdenum Sulfide for the Electrochemical Hydrogen Evolution Reaction by Ting, Louisa Rui Lin, Deng, Yilin, Ma, Liang, Zhang, Yin-Jia, Peterson, Andrew A, Yeo, Boon Siang

“…The catalytic activities of sulfur sites in amorphous MoS x for the electrochemical hydrogen evolution reaction (HER) was investigated in aqueous 0.5 M H2SO4…”
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Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO by Hansen, Heine A, Varley, Joel B, Peterson, Andrew A, Nørskov, Jens K

“…We develop a model based on density functional theory calculations to describe trends in catalytic activity for CO2 electroreduction to CO in terms of the…”
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The Influence of Elastic Strain on Catalytic Activity in the Hydrogen Evolution Reaction by Yan, Kai, Maark, Tuhina Adit, Khorshidi, Alireza, Sethuraman, Vijay A., Peterson, Andrew A., Guduru, Pradeep R.

“…Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled…”
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Understanding Strain and Ligand Effects in Hydrogen Evolution over Pd(111) Surfaces by Adit Maark, Tuhina, Peterson, Andrew A

“…Pseudomorphic catalytic systems can exhibit enhanced or inhibited activity relative to the pure surface parent metal, based on a combination of strain and…”
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Scaled and Dynamic Optimizations of Nudged Elastic Bands by Lindgren, Per, Kastlunger, Georg, Peterson, Andrew A

“…We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with nonuniform convergence. The method,…”
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Operando Raman Spectroscopy of Amorphous Molybdenum Sulfide (MoS x ) during the Electrochemical Hydrogen Evolution Reaction: Identification of Sulfur Atoms as Catalytically Active Sites for H+ Reduction by Deng, Yilin, Ting, Louisa Rui Lin, Neo, Perlin Hui Lin, Zhang, Yin-Jia, Peterson, Andrew A, Yeo, Boon Siang

“…Amorphous molybdenum sulfide (MoS x ) is currently being developed as an economically viable and efficient catalyst for the electrochemical hydrogen evolution…”
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Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces by DURAND, William J, PETERSON, Andrew A, STUDT, Felix, ABILD-PEDERSEN, Frank, NØRSKOV, Jens K

“…Polycrystalline copper electrocatalysts have been experimentally shown to be capable of reducing CO{sub 2} into CH{sub 4} and C{sub 2}H{sub 4} with relatively…”
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On the Coupling of Electron Transfer to Proton Transfer at Electrified Interfaces by Ge, Aimin, Kastlunger, Georg, Meng, Jinhui, Lindgren, Per, Song, Jia, Liu, Qiliang, Zaslavsky, Alexander, Lian, Tianquan, Peterson, Andrew A

“…Many electrochemical processes are governed by the transfer of protons to the surface, which can be coupled with electron transfer; this electron transfer is…”
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Kinetic Evidence of the Maillard Reaction in Hydrothermal Biomass Processing: Glucose−Glycine Interactions in High-Temperature, High-Pressure Water by Peterson, Andrew A, Lachance, Russell P, Tester, Jefferson W

“…Kinetic and mechanistic evidence is presented of the occurrence of a Maillard-type reaction under conditions of interest to hydrothermal biomass processing…”
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Amp: A modular approach to machine learning in atomistic simulations by Khorshidi, Alireza, Peterson, Andrew A.

“…Electronic structure calculations, such as those employing Kohn–Sham density functional theory or ab initio wavefunction theories, have allowed for…”
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Atomistic learning in the electronically grand-canonical ensemble by Chen, Xi, El Khatib, Muammar, Lindgren, Per, Willard, Adam, Medford, Andrew J., Peterson, Andrew A.

“…A strategy is presented for the machine-learning emulation of electronic structure calculations carried out in the electronically grand-canonical ensemble. The…”
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Trends in the Hydrogen Evolution Activity of Metal Carbide Catalysts by Michalsky, Ronald, Zhang, Yin-Jia, Peterson, Andrew A

“…Metal carbide catalysts are alternative nonprecious electrode materials for electrochemical energy conversion devices, such as for H2 fuel cells or…”
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Fundamental Drivers of Electrochemical Barriers by Chen, Xi, Kastlunger, Georg, Peterson, Andrew A

“…We find that ion creation and destruction dominate the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations…”
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Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity by Peterson, Andrew A.

“…As the complexity of atomistic simulations in catalysis and surface science increases, the challenge of manually finding the lowest-energy adsorbate–surface…”
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Monodisperse Au Nanoparticles for Selective Electrocatalytic Reduction of CO2 to CO by Zhu, Wenlei, Michalsky, Ronald, Metin, Önder, Lv, Haifeng, Guo, Shaojun, Wright, Christopher J, Sun, Xiaolian, Peterson, Andrew A, Sun, Shouheng

“…We report selective electrocatalytic reduction of carbon dioxide to carbon monoxide on gold nanoparticles (NPs) in 0.5 M KHCO3 at 25 °C. Among monodisperse 4,…”
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