广东工业大学学报 ›› 2020, Vol. 37 ›› Issue (01): 23-26.doi: 10.12052/gdutxb.190057
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
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g-C3N4的储氢能力开辟一条可行之路。
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[1] | 蔡伟通, 侯建明. 纳米NdCl3掺杂LiBH4去稳定化体系的放氢性能研究[J]. 广东工业大学学报, 2018, 35(01): 77-83. |
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