原子与分子物理学报2024，Vol.41Issue(5)：17-21,5.DOI:10.19855/j.1000-0364.2024.051003
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
摘要
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分类
化学化工引用本文复制引用
覃海川,陈晓,李来才..Ga-N共同掺杂CoP催化氨硼烷制氢机理的理论研究[J].原子与分子物理学报,2024,41(5):17-21,5.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) （TSZW2106）
