离解(化学)
电场
化学物理
化学
分子动力学
氢
吸附
从头算
拉曼光谱
电解质
计算化学
物理化学
电极
物理
有机化学
量子力学
光学
作者
Chao Cai,Kang Liu,Long Zhang,Fangbiao Li,Yuanqiang Tan,Pengcheng Li,Yanqiu Wang,Maoyu Wang,Zhenxing Feng,Débora Motta Meira,Wenzhong Qu,Andrei Ştefancu,Wenzhang Li,Hongmei Li,Junwei Fu,Hui Wang,Dengsong Zhang,Emiliano Cortés,Min Liu
标识
DOI:10.1002/anie.202300873
摘要
Abstract The slow water dissociation process in alkaline electrolyte severely limits the kinetics of HER. The orientation of H 2 O is well known to affect the dissociation process, but H 2 O orientation is hard to control because of its random distribution. Herein, an atomically asymmetric local electric field was designed by IrRu dizygotic single‐atom sites (IrRu DSACs) to tune the H 2 O adsorption configuration and orientation, thus optimizing its dissociation process. The electric field intensity of IrRu DSACs is over 4.00×10 10 N/C. The ab initio molecular dynamics simulations combined with in situ Raman spectroscopy analysis on the adsorption behavior of H 2 O show that the M−H bond length (M=active site) is shortened at the interface due to the strong local electric field gradient and the optimized water orientation promotes the dissociation process of interfacial water. This work provides a new way to explore the role of single atomic sites in alkaline hydrogen evolution reaction.
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