单斜晶系
过电位
塔菲尔方程
催化作用
钨
材料科学
相(物质)
密度泛函理论
化学工程
氧化物
石墨烯
解吸
无机化学
结晶学
物理化学
纳米技术
吸附
化学
晶体结构
冶金
计算化学
有机化学
电化学
工程类
电极
作者
Jun Yang,Xueying Chen,Xinyue Liu,Yifan Cao,Jianfeng Huang,Yunsong Li,Feng Liu
出处
期刊:ACS Sustainable Chemistry & Engineering
[American Chemical Society]
日期:2021-04-15
卷期号:9 (16): 5642-5650
被引量:23
标识
DOI:10.1021/acssuschemeng.1c00485
摘要
The intrinsic activity of catalysts is crucial for the electrocatalytic hydrogen evolution reaction, which is essentially dependent on their crystal structure and surface electronic state. The variable crystalline phase in tungsten oxide (WO3) can provide a favorable opportunity for modulating surface electronic state. In this work, the structure–activity relationship of the representative hexagonal and monoclinic phase WO3 (h-WO3 and m-WO3) for the hydrogen evolution reaction was discussed in detail by experimental techniques combined with density functional theory (DFT) calculations. DFT calculations reveal that m-WO3 exhibits the modest H-adsorption/desorption energy, which is beneficial to the fast desorption of active H* intermediate compared to h-WO3, displaying superior catalytic activity in the hydrogen evolution reaction. To accelerate the charge transfer, introduction of reduced graphene oxide (rGO) further amplifies the intrinsic catalytic activity endowed with this crystalline phase. In acid media, the m-WO3/rGO catalyst shows a low Tafel slope of 32 mV dec–1, requires an overpotential of only 35 mV to drive a current density of 10 mA cm–2, and keeps excellent stability during accelerated durability test. This work presents significance of crystalline phase for optimizing the intrinsic activity of catalyst and provides a novel idea to design a high-efficient catalyst for the hydrogen evolution reaction.
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