H_(2)S在五边形BCN上的吸附与解离的第一性原理计算研究

H_(2)S adsorption and dissociation on penta-BCN: A first-principles study

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.