Based on the first-principles calculations of density functional theory,we have investigated the ad-sorption 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 dissocia-tion mechanisms of H2O molecules on penta-BCN.
关键词
五边形BCN/H2O吸附解离/第一性原理计算
Key words
Penta-BCN/Adsorption and dissociation processes of H2O/First-principles calculations
万方数据