摘要
基于密度泛函理论的第一性原理计算方法,研究了H_(2)S分子在五边形BCN上的吸附与解离过程.研究结果表明,五边形BCN结构的B原子是H_(2)S分子的最稳定的活性吸附位点. H_(2)S分子在该活性位点极易解离,其初步解离过程为放热反应且分解势垒仅为0.208 eV,并形成稳定的HS/H产物.深入研究发现,H_(2)S分子初步解离后的五边形BCN表面,可直接分解后续吸附的H_(2)S分子.该研究结果为五边形BCN对H_(2)S分子的吸附解离机制提供理论借鉴,并且首次提出五边形BCN可作为功能性材料净化有害气体H_(2)S的理想候选者.
Based on the first-principles calculations of density functional theory, we have investigated the adsorption and dissociation processes of H_(2)S molecules on penta-BCN substrate. Results show that the B atom of the penta-BCN structure is the active binding site for H_(2)S adsorption. Initially, the adsorbed H_(2)S molecule can easily dissociated at this active binding site, and the dissociation process is an exothermic reaction with a small barrier of only 0.208 eV, then, a stable HS/H product is formed on the penta-BCN substrate. Interestingly, further research found that the surface structure after the initial dissociation of H_(2)S molecules can directly decompose the subsequently adsorbed H_(2)S molecules. This study provides a theoretical guidance for the adsorption and dissociation mechanisms of H_(2)S molecules on penta-BCN, and it is proposed for the first time that penta-BCN can be an ideal candidate to eliminate H_(2)S.
作者
史金磊
时俊仙
付龙
赵高
王丽丽
SHI Jin-Lei;SHI JUN-Xian;FU Long;ZHAO Gao;WANG Li-Li(Zhengzhou Key Laboratory of Low Dimensional Micro-nano Materials,College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)
出处
《原子与分子物理学报》
CAS
北大核心
2024年第1期59-63,共5页
Journal of Atomic and Molecular Physics
基金
郑州地方高校大学生创新训练计划项目(ZDC2021003)。
关键词
五边形BCN
H_(2)S吸附解离
第一性原理计算
Penta-BCN
Adsorption and dissociation processes of H_(2)S
First-principles calculations
作者简介
史金磊(1988-),男,河南郑州人,主要从事块体及二维材料的电子结构性能调控。E-mail:jlshi@zznu.edu.cn。
