H2O分子在五边形BCN上的吸附与解离特性研究

基于密度泛函理论的第一性原理计算方法，研究了H₂O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H₂O分子的最稳定的活性吸附位点. H₂O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0.191 eV,并形成稳定的OH/H产物.深入研究发现，H₂O分子初步解离后的五边形BCN表面，可直接分解后续吸附的H₂O分子.该研究结果为五边形BCN对H₂O分子的吸附解离机制提供理论借鉴.

Water 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 water on penta-BCN substrate. Results show that the B atom of the penta-BCN structure is the active binding site for H2O adsorption. Initially, the adsorbed H2O molecule can easily dissociated at this active binding site, and the dissociation process is an exothermic reaction with a small barrier of only 0.191 eV, then, a stable OH/H product is formed on the penta-BCN substrate. Interestingly, further research found that the surface structure after the initial dissociation of H2O molecules can directly decompose the subsequently adsorbed H2O molecules. This study provides a theoretical guidance for the adsorption and dissociation mechanisms of H2O molecules on penta-BCN.