Ga-N共同掺杂CoP催化氨硼烷制氢机理的理论研究
Theoretical study on the mechanism of Ga-N co-doped CoP catalyzed hydrogen production from ammonia borane
覃海川 1陈晓 1李来才2
作者信息
- 1. 四川文理学院 化学化工学院,达州 635002
- 2. 四川师范大学 化学与材料科学学院,成都 610068
- 折叠
摘要
本文通过密度泛函理论(DFT),计算研究了金属原子Ga和非金属原子N共同掺杂磷化钴(CoP)作为催化剂催化氨硼烷(NH3BH3)的脱氢过程.在这里,我们设计了四条可行的反应路径,并且计算了每条路径中间体过渡态的能量.通过研究结果得出结论,路径Ⅱ为最优反应路径.这将为金属和非金属共同掺杂CoP催化NH3BH3脱氢反应提供一定的理论基础.
Abstract
In this paper,by means of density functional theory(DFT),the dehydrogenation of NH3BH3 cata-lyzed by the Ga-N co-doped cobalt phosphide(CoP)catalyzer were calculated and studied.Herein,four possi-ble reaction paths were designed and the energies of the transition states in each path were calculated which can come to a conclusion that path Ⅱ is the optimal reaction path through the research results,providing a certain theoretical basis for the co-doped CoP catalytic dehydrogenation of NH3BH3.
关键词
密度泛函理论/NH3BH3/Ga-N双掺杂CoP/脱氢反应Key words
Density functional theory/NH3BH3/Ga-N co-doped CoP/Dehydrogenation reaction引用本文复制引用
基金项目
特色植物开发研究四川省高校重点实验室一般项目(TSZW2106)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据