Ca原子修饰的g-C3N4增强储氢能力的机理研究  

The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C3N4

作　　者：杨亿斌 徐慎 宋琦琦 李泽裔 黄俊鸿 王雅婷 黄乐 Yang Yi-bin;Xu Shen;Song Qi-qi;Li Ze-yi;Huang Jun-hong;Wang Ya-ting;Huang Le(School of Materials and Energy,Guangdong University of Technology,Guangzhou 510006,China)

机构地区：[1]广东工业大学材料与能源学院

出　　处：《广东工业大学学报》2020年第1期23-26,共4页Journal of Guangdong University of Technology

基　　金：国家自然科学基金资助项目(11804058)

摘　　要：利用第一性原理计算,发现Ca原子修饰的g-C3N4(Ca-C3N4)具有高的储氢能力。H与Ca-C3N4之间增强的吸附能主要归功于H-1s和Ca-1s轨道之间较强的化学吸附以及H-1s和Ca-3d轨道之间的杂化。在外加电场下, Ca与g-C3N4之间的极化具有良好的可调特性,这对于H的吸附和释放具有重要的作用。该理论计算结果能够为提高金属原子修饰的gC3N4的储氢能力开辟一条可行之路。The Ca atom decorated g-C3N4(Ca-C3N4) is demonstrated to exhibit a high capacity to store hydrogen,by using the first-principles calculations. The enhanced adsorption energy of H to Ca-C3N4 is mainly attributed to the strong chemical adsorption between H-1 s and Ca-1 s orbitals and the hybridization of H-1 s and Ca-3 d orbitals.The polarization between Ca and C3N4 exhibits good modulation under the external electric field, which plays an important role in H adsorption and release. Our theoretical results may provide a practical route to improving the hydrogen storage of g-C3N4 by suitable metal atoms decorating.

关 键 词：g-C3N4 第一性原理 储氢 

分 类 号：O649.4[理学—物理化学]