电催化剂
工作(物理)
分子动力学
化学
电解质
溶剂
量子
化学物理
计算化学
热力学
电极
物理
物理化学
电化学
量子力学
有机化学
作者
Tao Cheng,Alessandro Fortunelli,William A. Goddard
标识
DOI:10.1073/pnas.1821709116
摘要
Significance The gap preventing a direct comparison between experiment and atomic simulation still exists due to the unrealistic consideration of the operando experimental condition in commonly used quantum mechanics (QM). In this work, we advanced the QM-based simulation of the electrode–electrolyte interface with explicit consideration of solvent and applied voltage to produce reactive trajectories as input for a two-phase thermodynamics model in generating vibrational density of states that can be directly compared with the reported experimental spectroscopy. After resolving the signals, we successfully distinguished the reactive intermediates in a carbon dioxide reduction reaction, which provides an atomic-scale understanding of this important reaction.
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