摘要
本文采用密度泛函理论,研究了双金属Rh@Ru在g-C_(3)N_(4)上不同负载位点,确定了稳定的催化剂构型,并详细研究了该催化剂催化氨硼烷析氢的反应机理.通过比较氨硼烷析氢反应三条路径所需活化能,发现路径Ⅲ控制步骤活化能较低,而路径Ⅰ、Ⅱ所需活化能较高,反应路径Ⅲ更容易进行,Ⅰ为最优析氢路径.从微观角度揭示双贵金属Rh@Ru负载g-C_(3)N_(4)催化氨硼烷析氢的三条机理,希望为氨硼烷析氢催化剂的优化和设计提供理论信息.
In this paper,density functional theory was used to study different loading sites of the bimetal Rh@Ru on g-C_(3)N_(4),and the stable binding configuration was determined.Furthermore,the reaction mechanism of the NH_(3)BH_(3) hydrogen evolution catalyzed by the catalyst was studied.By comparing the activation energies required for the three paths of the NH_(3)BH_(3) hydrogen evolution reaction,it is found that the activation energy of the rate-limiting step of path Ⅲ is lower,while the activation energies required for paths Ⅰ and Ⅱ are higher,and the reaction path Ⅲ is easier to carry out,so path Ⅲ is the optimal hydrogenation path.Three mechanisms of hydrogen evolution of NH_(3)BH_(3) catalyzed by double noble metal Rh@Ru-supported g-C_(3)N_(4)are revealed from a microscopic perspective,hoping to provide theoretical information for the optimization and design of the NH_(3)BH_(3) hydrogen evolution catalyst.
作者
郭雅琼
GUO Ya-Qiong(Officers College of PAP,Chengdu 610213,China)
出处
《原子与分子物理学报》
CAS
北大核心
2025年第5期17-21,共5页
Journal of Atomic and Molecular Physics
