过电位
分解水
析氧
催化作用
材料科学
过渡金属
兴奋剂
人口
纳米技术
化学工程
化学
物理化学
光电子学
光催化
电化学
工程类
生物化学
人口学
电极
社会学
作者
Mengya Huang,Yan Jiang,Zhijun Luo,Jihong Wang,Zhao Ding,Xiang Guo,Xuefei Liu,Yi Wang
标识
DOI:10.1088/1361-648x/acf263
摘要
Abstract High-performance water splitting electrocatalysts are urgently needed in the face of the environmental degradation and energy crisis. The first principles method was used in this study to systematically examine the electronic characteristics of transition metal (Sc, Ti, V, Cr, Mn, Fe, and Ru) doped WSi 2 N 4 (TM@WSi 2 N 4 ) and its potential as oxygen evolution reaction (OER) catalysts. Our study shows that the doping of TM atoms significantly improves the catalytic performance of TM@WSi 2 N 4 , especially Fe@WSi 2 N 4 shows a low overpotential ( η OER = 470 mV). Interestingly, we found that integrated-crystal orbital Hamilton population and d-band center can be used as descriptors to explain the high catalytic activity of Fe@WSi 2 N 4 . Subsequently, Fe@WSi 2 N 4 exhibits the best hydrogen evolution reaction (HER) activity with a universal overpotential of 47 mV on N 1 sites. According to our research, Fe@WSi 2 N 4 offers a promising substitute for precious metals as a catalyst for overall water splitting with low OER and HER overpotentials.
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