密度泛函理论
催化作用
过渡金属
电催化剂
Atom(片上系统)
材料科学
金属
吉布斯自由能
物理化学
兴奋剂
贵金属
化学
无机化学
结晶学
计算化学
电化学
热力学
物理
有机化学
嵌入式系统
光电子学
计算机科学
电极
作者
Wenya Zhang,Zhijing Huang,Zhaoju Gao,Jose Manuel Perez‐Aguilar,Zonglin Gu,Yusong Tu
标识
DOI:10.1002/slct.202203475
摘要
Abstract Single transition‐metal atom coordinated graphite carbon nitride, including the metal atom doped g‐C 3 N 4 system, displays catalytic activity comparable to that of the noble metal Pt catalyst with outstanding performance. Herein, we investigate the single atom catalytic performance of g‐C 3 N 3 embedded by a single transition metal atom (M−C 3 N 3 ; M=Mn, Fe, Co, Ni, Cu, Rh, Pd, Ag, and Pt) for hydrogen evolution reaction (HER) using density functional theory (DFT) calculations. The results indicate that all the M−C 3 N 3 catalysts are thermally and dynamically stable systems. By comparing the Gibbs free energies, we found that the Rh−C 3 N 3 catalyst exhibits the best HER electrocatalytic performance among the investigated systems. Subsequently, analysis of electronic structure indicates that the Rh−C 3 N 3 system displays a metallic behavior, which is a beneficial feature for an adequate HER electrocatalyst. Finally, the charge density difference of the Rh−C 3 N 3 structure further supports the rationality of our results. This study provides a new candidate of low‐cost, high‐performance, and highly active non‐noble metal electrocatalysts.
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