Single boron atom anchored on graphitic carbon nitride nanosheet(B/g-C_(2)N)as a photocatalyst for nitrogen fixation:A first-principles study

作     者：Hao-Ran Zhu Jia-Liang Chen Shi-Hao Wei 祝浩然;陈嘉亮;韦世豪

作者机构：Department of Microelectronic Science and EngineeringSchool of Physical Science and TechnologyNingbo UniversityNingbo 315211China College of Electronic Information and Optical EngineeringNankai UniversityTianjin 300350China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2021年第30卷第8期

页      面：287-294页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 51871126) the K. C. Wong Magna Fund in Ningbo University 

主　　题：first-principles calculation N_(2)reduction catalysts electronic structure reaction mechanisms reaction paths 

摘      要：It is essential to explore high efficient catalysts for nitrogen reduction in ammonia *** on the first-principles calculation,we find that B/g-C_(2)N can serve as high performance photocatalyst in N_(2)fixation,where single boron atom is anchored on the g-C_(2)N to form B/g-C_(2)*** the introduction of B atom to g-C_(2)N,the energy gap reduces from 2.45 eV to 1.21 eV and shows strong absorption in the visible light *** addition,N_(2)can be efficiently reduced on B/g-C_(2)N through the enzymatic mechanism with low onset potential of 0.07 V and rate-determining barrier of 0.50 ***acceptance-donationinteraction between B/g-C_(2)N and N_(2)plays a key role to active N_(2),and the BN_(2)moiety of B/g-C_(2)N acts as active and transportation *** activity originates from the strong interaction between 1π1π*orbitals of N_(2)and molecular orbitals of B/g-C_(2)N,the ionization of 1πorbital and the filling of 1π*orbital can increase the N≡N bond length greatly,making the activation of N_(2).Overall,this work demonstrates that B/g-C_(2)N is a promising photocatalyst for N_(2)fixation.