文献类型：期刊文献

英文题名：Mechanical properties of doped g-C3N4 - A first-principle study

作者：Ruan, Lin-wei[1];Zhu, Yu-jun[1];Qiu, Ling-guang[1];Lu, Yun-xiang[2,3]

机构：[1]Anhui Univ, Dept Chem & Chem Engn, Hefei 230601, Peoples R China;[2]E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2014

卷号：106

起止页码：79

外文期刊名：VACUUM

收录：;EI(收录号：20141717604298);WOS:【SCI-EXPANDED(收录号:WOS:000337209800015)】；

基金：This work was supported by the National Natural Science Foundation of China (Grants Nos. 20971001, 51002001, 21371002) and the Anhui University Doctoral Scientific Research Foundation (Grants Nos. 02303319).

语种：英文

外文关键词：First principle; g-C3N4; Doping; Mechanical properties

摘要：As a nonmetallic catalyst, graphite-like C3N4 has attracted widespread interest during past decades. Various methods included doping have been applied to improve the photocatalytic activity of g-C3N4. In this work, the structural and elastic properties of pristine g-C3N4 and doped structures were investigated using first-principles calculations. The empirical equation of states for solids (EDS) was used to compute the bulk modulus. The independent elastic constants of pure g-C3N4 and doped structures, together with the shear modulus, Young's modulus and Poisson's ratio, were also examined. It was found that the bulk modulus of g-C3N4 change slightly when doped with C and B atoms but reduce apparently with S and P doping. Moreover, the shear modulus and Young's modulus reduce greatly after doping, though the ductility and brittleness remain unchanged after doping. It should be pointed out that understanding the mechanical properties of the doped materials will have practical guidance in the subsequent application. (C) 2014 Elsevier Ltd.