钌
过电位
钴
镍
合金
密度泛函理论
离解(化学)
电催化剂
氢
吸附
解吸
材料科学
冶金
无机化学
过渡金属
电子转移
化学
光化学
物理化学
催化作用
电化学
计算化学
电极
有机化学
作者
Liuqing Li,Haifa Qiu,Yanping Zhu,Gao Chen,Sixuan She,Xuyun Guo,Hao Li,Tiancheng Liu,Zezhou Lin,Hanmo Zhou,Ye Zhu,Ming Yang,Baomin Xu,Haitao Huang
标识
DOI:10.1016/j.apcatb.2023.122710
摘要
Density functional theory (DFT) is used to predict the behavior of ruthenium-doped nickel cobalt alloy in the alkaline hydrogen evolution reaction (HER). According to DFT calculation, a synergistic effect at the Ru-Ni/Co interface is generated to accelerate water dissociation and optimize the adsorption-desorption energetics toward the H intermediate. However, excessive Ru introduction will lead to over-strong hydrogen adsorption on the catalyst surface, thus limiting H2 release. As a proof of concept, we design a series of NiCoRux/SP, among which the optimized NiCoRu0.2/SP electrocatalyst achieves an overpotential of 59 mV at 10 mA cm−2, while excessive Ru incorporation (NiCoRu0.3/SP) diminishes the HER activity. X-ray absorption spectroscopy and other characterizations further confirm that the interface-induced electron transfer from atomic Ru to its surrounding Ni/Co, and the activity degradation caused by excessive Ru incorporation is attributed to the generation of Ru cluster that sacrifices the interface between Ru atom and Ni/Co.
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