密度泛函理论
化学吸附
光催化
氮化碳
兴奋剂
材料科学
氢
掺杂剂
碳纤维
析氧
光催化分解水
分解水
吸收(声学)
氮化物
光电子学
光化学
物理化学
纳米技术
计算化学
化学
复合材料
电化学
吸附
有机化学
催化作用
复合数
电极
图层(电子)
作者
Yiqing Wang,Daming Zhao,Hao Deng,Mingtao Li,Jie Chen,Shaohua Shen
出处
期刊:Solar RRL
[Wiley]
日期:2021-03-10
卷期号:5 (6)
被引量:16
标识
DOI:10.1002/solr.202000630
摘要
Polymeric carbon nitride (p‐C 3 N 4 ) is thermodynamically feasible for photocatalytic overall water splitting. Element doping is proved effective in enhancing the photocatalytic performance of p‐C 3 N 4 . The effect of doping is usually interpreted from the angle of electronic structures by first‐principles density functional theory (DFT) calculations. However, the information on electronic structures is insufficient for understanding and predicting the ultimate criterion of solar‐to‐hydrogen (STH) efficiency. Herein, a DFT calculation method is provided to investigate and predict the STH of VIA group elements doped p‐C 3 N 4 by calculating the efficiencies of both light absorption and carrier utilization. Particularly, significant efforts are made to calculate the energy barriers for the surface hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) to determine the carrier utilization efficiency. Moreover, the chemisorption energies of the reactant intermediates are calculated to quantify the intermediates affinity for HER and OER on the surface. Among the VIA elements, oxygen is discovered as the most effective dopant in promoting the STH because oxygen‐doped p‐C 3 N 4 has the lowest energy barriers for OER and the largest chemisorption energy for intermediates absorption. The calculation results highlight the importance of the surface reaction properties for efficient photocatalytic overall water splitting.
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