H2O molecule adsorption on s-triazine-based g-C3N4

作     者：Bicheng Zhu Liuyang Zhang Bei Cheng Yan Yu Jiaguo Yu 朱必成;张留洋;程蓓;于岩;余家国

作者机构：State Key Laboratory of Advanced Technology for Materials Synthesis and ProcessingWuhan University of TechnologyWuhan 430070HubeiChina Key Laboratory of Eco-materials Advanced TechnologyCollege of Materials Science and EngineeringFuzhou UniversityFuzhou 350116FujianChina School of Materials Science and EngineeringZhengzhou UniversityZhengzhou 450001HenanChina 

基　　金：国家重点研发计划(2018YFB1502001) 国家自然科学基金(21905219,51872220,U1905215,21871217,U1705251) 博士后创新人才支持计划(BX20180231) 武汉理工大学自主创新研究基金(2017-ZD-4) 中央高校基本科研业务费专项资金资助(武汉理工大学:2019IVA110) 

出 版 物：《Chinese Journal of Catalysis》 (催化学报（英文）)

年 卷 期：2021年第42卷第1期

页      码：115-122页

摘      要：The interaction between a gas molecule and photocatalyst is vital to trigger photocatalytic *** surface state of photocatalyst affects much in this ***,adsorption of H2O molecules on s-triazine-based g-C3N4 was thoroughly studied by first-principle *** various initial adsorption models with multifarious locations of H2O molecules were built,the optimized models with strong adsorption energy pointed to the same adsorption configuration,in which the H2O molecule hold an upright orientation above the corrugated g-C3N4 *** intermolecular O-H…N hydrogen bond formed via the binding of a polar O-H bond in H2O molecule and a two-coordinated electron-rich nitrogen atom in *** the bridging effect of this intermolecular hydrogen bond,electrons would transfer from g-C3N4 to the H2O molecule,thereby lowering the Fermi level and enlarging work function of ***,regardless of the substitute,i.e.g-C3N4 multilayer,large supercell and nanotube,this adsorption system was highly reproducible,as its geometry structure and electronic property remained *** addition,the effect of nonmetal element doping on adsorption energy was *** work not only disclosed a highly preferential H2O adsorbed g-C3N4 architecture established by intermolecular hydrogen bond,but also contributed to the deep understanding and optimized design in water-splitting process on g-C3N4-based photocatalysts.

主 题 词：g-C3N4 H2O Density functional theory Hydrogen bond Adsorption energy 

学科分类：081702[081702] 081704[081704] 081705[081705] 07[理学] 0817[工学-轻工类] 08[工学] 070304[070304] 0703[理学-化学类] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1016/S1872-2067(20)63598-7

馆 藏 号：203954805...