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.
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)
出处
《广东工业大学学报》
CAS
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)
