H2S在五边形BCN上的吸附与解离的第一性原理计算研究

基于密度泛函理论的第一性原理计算方法，研究了H2S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H2S分子的最稳定的活性吸附位点. H2S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，H2S分子初步解离后的五边形BCN表面，可直接分解后续吸附的H2S分子. 该研究结果为五边形BCN对H2S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H2S的理想候选者.

H2S Adsorption and Dissociation on Penta-BCN: A First-principles Study

Based on the first-principles calculations of density functional theory, we have investigated the adsorption and dissociation processes of H2S molecules on penta-BCN substrate. Results show that the B atom of the penta-BCN structure is the active binding site for H2S adsorption. Initially, the adsorbed H2S 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 H2S molecules can directly decompose the subsequently adsorbed H2S molecules. This study provides a theoretical guidance for the adsorption and dissociation mechanisms of H2S molecules on penta-BCN, and it is proposed for the first time that penta-BCN can be an ideal candidate to eliminate H2S.