Search Results - "A. Goddard"

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction by Xiao, Hai, Shin, Hyeyoung, Goddard, William A.

“…The oxygen evolution reaction (OER) is critical to solar production of fuels, but the reaction mechanism underlying the performance for a best OER catalyst,…”
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In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–x Fe x OOH) Catalysts for Oxygen Evolution Reaction by Shin, Hyeyoung, Xiao, Hai, Goddard, William A

“…The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H2 fuel for sustainable energy production. Currently, the best…”
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Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals by Liu, Yuanyue, Merinov, Boris V., Goddard, William A.

“…It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries…”
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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K by Cheng, Tao, Xiao, Hai, Goddard, William A.

“…A critical step toward the rational design of new catalysts that achieve selective and efficient reduction of CO₂ to specific hydrocarbons and oxygenates is to…”
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High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting by Yu, Fang, Zhou, Haiqing, Huang, Yufeng, Sun, Jingying, Qin, Fan, Bao, Jiming, Goddard, William A., Chen, Shuo, Ren, Zhifeng

“…Water electrolysis is an advanced energy conversion technology to produce hydrogen as a clean and sustainable chemical fuel, which potentially stores the…”
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Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes by Liu, Yuanyue, Xiao, Hai, Goddard, William A

“…Two-dimensional (2D) metal carbides and nitrides, called MXenes, have attracted great interest for applications such as energy storage. We demonstrate their…”
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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH by Cheng, Tao, Wang, Lu, Merinov, Boris V, Goddard, William A

“…Hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) are both 2 orders slower in alkaline electrolyte than in acidic electrolyte, but no…”
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Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111) by Xiao, Hai, Cheng, Tao, Sundararaman, Ravishankar

“…Energy and environmental concerns demand development of more efficient and selective electrodes for electrochemical reduction of CO2 to form fuels and…”
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Theoretical predictions for hot-carrier generation from surface plasmon decay by Sundararaman, Ravishankar, Narang, Prineha, Jermyn, Adam S., Goddard III, William A., Atwater, Harry A.

“…Decay of surface plasmons to hot carriers finds a wide variety of applications in energy conversion, photocatalysis and photodetection. However, a detailed…”
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Formation of carbon–nitrogen bonds in carbon monoxide electrolysis by Jouny, Matthew, Lv, Jing-Jing, Cheng, Tao, Ko, Byung Hee, Zhu, Jun-Jie, Goddard, William A., Jiao, Feng

“…The electroreduction of CO 2 is a promising technology for carbon utilization. Although electrolysis of CO 2 or CO 2 -derived CO can generate important…”
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Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam by Zhou, Haiqing, Yu, Fang, Huang, Yufeng, Sun, Jingying, Zhu, Zhuan, Nielsen, Robert J., He, Ran, Bao, Jiming, Goddard III, William A., Chen, Shuo, Ren, Zhifeng

“…With the massive consumption of fossil fuels and its detrimental impact on the environment, methods of generating clean power are urgent. Hydrogen is an ideal…”
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Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0 by Cheng, Tao, Xiao, Hai, Goddard, William A.

“…The great interest in the photochemical reduction from CO2 to fuels and chemicals has focused attention on Cu because of its unique ability to catalyze…”
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Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides by Wang, Zeyu, Goddard, William A., Xiao, Hai

“…Oxygen evolution reaction (OER) is of crucial importance to sustainable energy and environmental engineering, and layered double hydroxides (LDHs) are among…”
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Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry by Brown, Ana M, Sundararaman, Ravishankar, Narang, Prineha, Goddard, William A, Atwater, Harry A

“…The behavior of metals across a broad frequency range from microwave to ultraviolet frequencies is of interest in plasmonics, nanophotonics, and metamaterials…”
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Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 Times Better than Pt by Chen, Yalu, Cheng, Tao, Goddard III, William A

“…Pt is the best catalyst for the oxygen reduction reactions (ORRs), but it is far too slow. Huang and co-workers showed that dealloying 5 nm Ni7Pt3 nanowires…”
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Resolution of the Band Gap Prediction Problem for Materials Design by Crowley, Jason M., Tahir-Kheli, Jamil, Goddard, William A.

“…An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the…”
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Atomistic explanation of shear-induced amorphous band formation in boron carbide by An, Qi, Goddard, 3rd, William A, Cheng, Tao

“…Boron carbide (B4C) is very hard, but its applications are hindered by stress-induced amorphous band formation. To explain this behavior, we used density…”
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Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction by Li, Mufan, Zhao, Zipeng, Cheng, Tao, Fortunelli, Alessandro, Chen, Chin-Yen, Yu, Rong, Zhang, Qinghua, Gu, Lin, Merinov, Boris V., Lin, Zhaoyang, Zhu, Enbo, Yu, Ted, Jia, Qingying, Guo, Jinghua, Zhang, Liang, Goddard, William A., Huang, Yu, Duan, Xiangfeng

“…Improving the platinum (Pt) mass activity for the oxygen reduction reaction (ORR) requires optimization of both the specific activity and the electrochemically…”
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Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics by Hossain, Md Delowar, Huang, Yufeng, Yu, Ted H., Goddard III, William A., Luo, Zhengtang

“…Experiments have shown that graphene-supported Ni-single atom catalysts (Ni-SACs) provide a promising strategy for the electrochemical reduction of CO 2 to CO,…”
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Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics by Zhang, Ying, Xu, Xin, Goddard, William A. III

“…We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling-Levy coupling-constant perturbation expansion…”
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