Search Results - "Henkelman, Graeme"

Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations by Duan, Zhiyao, Henkelman, Graeme

“…Nitrogen-doped carbon materials are promising metal-free catalysts for the electrochemical oxygen reduction reaction (ORR). A better theoretical understanding…”
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Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts by Li, Hao, Henkelman, Graeme

“…Ethanol (EtOH) decomposition has been widely studied in recent years. However, the initial dehydrogenation selectivity on catalytic surfaces, which plays a…”
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CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles by Kim, Hyun You, Lee, Hyuck Mo, Henkelman, Graeme

“…Density functional theory was used to study the CO oxidation catalytic activity of CeO2-supported Au nanoparticles (NPs). Experimental observations on CeO2…”
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Atomic-Scale Mechanisms of Electrochemical Pt Dissolution by Duan, Zhiyao, Henkelman, Graeme

“…Pt dissolution under potential cycling has been identified as the dominant process that causes cathode losses in proton-exchange membrane fuel cells. In recent…”
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Kinetic Monte Carlo Study of Li Intercalation in LiFePO4 by Xiao, Penghao, Henkelman, Graeme

“…Even as a commercial cathode material, LiFePO4 remains of tremendous research interest for understanding Li intercalation dynamics. The partially lithiated…”
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Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects by Duan, Zhiyao, Henkelman, Graeme

“…The reaction mechanism of CO oxidation on Au/TiO2 catalysts remains elusive. Here, we employ density functional theory calculations to gain an understanding of…”
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CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars–van Krevelen Mechanism by Kim, Hyun You, Henkelman, Graeme

“…DFT+U calculations of CO oxidation by Au12 nanoclusters supported on a stepped-CeO2(111) surface show that lattice oxygen at the step edge oxidizes CO bound to…”
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Paths to which the nudged elastic band converges by Sheppard, Daniel, Henkelman, Graeme

“…A recent letter to the editor (Quapp and Bofill, J Comput Chem 2010, 31, 2526) claims that the nudged elastic band (NEB) method can converge toward gradient…”
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Lithium Insertion in Nanostructured TiO2(B) Architectures by Dylla, Anthony G, Henkelman, Graeme, Stevenson, Keith J

“…Electric vehicles and grid storage devices have potentialto become feasible alternatives to current technology, but only if scientists can develop energy…”
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Highly reversible oxygen redox in layered compounds enabled by surface polyanions by Chen, Qing, Pei, Yi, Chen, Houwen, Song, Yan, Zhen, Liang, Xu, Cheng-Yan, Xiao, Penghao, Henkelman, Graeme

“…Oxygen-anion redox in lithium-rich layered oxides can boost the capacity of lithium-ion battery cathodes. However, the over-oxidation of oxygen at highly…”
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Detection of CO2 •– in the Electrochemical Reduction of Carbon Dioxide in N,N‑Dimethylformamide by Scanning Electrochemical Microscopy by Kai, Tianhan, Zhou, Min, Duan, Zhiyao, Henkelman, Graeme A, Bard, Allen J

“…The electrocatalytic reduction of CO2 has been studied extensively and produces a number of products. The initial reaction in the CO2 reduction is often taken…”
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Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions by Zhu, Yiming, Wang, Jiaao, Koketsu, Toshinari, Kroschel, Matthias, Chen, Jin-Ming, Hsu, Su-Yang, Henkelman, Graeme, Hu, Zhiwei, Strasser, Peter, Ma, Jiwei

“…Designing active and stable electrocatalysts with economic efficiency for acidic oxygen evolution reaction is essential for developing proton exchange membrane…”
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CO Adsorption-Driven Surface Segregation of Pd on Au/Pd Bimetallic Surfaces: Role of Defects and Effect on CO Oxidation by Kim, Hyun You, Henkelman, Graeme

“…We use density functional theory (DFT) to study CO-adsorption-induced Pd surface segregation in Au/Pd bimetallic surfaces, dynamics of Pd–Au swapping, effect…”
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A fast and robust algorithm for Bader decomposition of charge density by Henkelman, Graeme, Arnaldsson, Andri, Jónsson, Hannes

“…An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by Bader [R. Bader, Atoms in…”
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Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion by Yu, Bing, Li, Hao, White, Jai, Donne, Scott, Yi, Jiabao, Xi, Shibo, Fu, Yang, Henkelman, Graeme, Yu, Hai, Chen, Zuliang, Ma, Tianyi

“…Developing cost‐effective, high‐performance nitrogen reduction reaction (NRR) electrocatalysts is required for the production of green and low‐cost ammonia…”
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Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors by Zhao, Zhi-Jian, Liu, Sihang, Zha, Shenjun, Cheng, Dongfang, Studt, Felix, Henkelman, Graeme, Gong, Jinlong

“…The active sites of heterogeneous catalysts can be difficult to identify and understand, and, hence, the introduction of active sites into catalysts to tailor…”
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Ethanol Decomposition on Pd–Au Alloy Catalysts by Li, Hao, Evans, Edward J, Mullins, C. Buddie, Henkelman, Graeme

“…The mechanisms of ethanol (EtOH) decomposition via C–C or C–O bond cleavage on alloy surfaces are currently not well understood. In this study, we model EtOH…”
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Removal of Interstitial H2O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery by Song, Jie, Wang, Long, Lu, Yuhao, Liu, Jue, Guo, Bingkun, Xiao, Penghao, Lee, Jong-Jan, Yang, Xiao-Qing, Henkelman, Graeme, Goodenough, John B

“…Sodium is globally available, which makes a sodium-ion rechargeable battery preferable to a lithium-ion battery for large-scale storage of electrical energy,…”
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Preface: Special Topic on Reaction Pathways by Clementi, Cecilia, Henkelman, Graeme

“…This Special Topic Issue on Reaction Pathways collects original research articles illustrating the state of the art in the development and application of…”
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Metal chalcogenide hollow polar bipyramid prisms as efficient sulfur hosts for Na-S batteries by Aslam, Muhammad Kashif, Seymour, Ieuan D., Katyal, Naman, Li, Sha, Yang, Tingting, Bao, Shu-juan, Henkelman, Graeme, Xu, Maowen

“…Sodium sulfur batteries require efficient sulfur hosts that can capture soluble polysulfides and enable fast reduction kinetics. Herein, we design hollow,…”
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