H_(2)O分子在五边形BCN上的吸附与解离特性研究  

Water adsorption and dissociation on penta-BCN:A first⁃principles study

作　　者：史金磊 付龙 时俊仙 冯祎 王美娟 SHI Jin-Lei;FU Long;SHI Jun-Xian;FENG Yi;WANG Mei-Juan(Zhengzhou Key Laboratory of Low Dimensional Micro-Nano Materials,College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)

机构地区：[1]郑州师范学院物理与电子工程学院郑州市低维纳米材料重点实验室,郑州450044

出　　处：《原子与分子物理学报》2024年第2期31-34,共4页Journal of Atomic and Molecular Physics

基　　金：郑州师范学院“大学生创新性实验计划”(DCY2020041)。

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)O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)O分子的最稳定的活性吸附位点.H_(2)O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,H_(2)O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)O分子.该研究结果为五边形BCN对H_(2)O分子的吸附解离机制提供理论借鉴.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 H2 O adsorption.Initially,the adsorbed H2 O 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 H_(2)O molecules can directly decompose the subsequently adsorbed H_(2)O molecules.This study provides a theoretical guidance for the adsorption and dissocia⁃tion mechanisms of H_(2)O molecules on penta-BCN.

关 键 词：五边形BCN H_(2)O吸附解离 第一性原理计算 

分 类 号：O469[理学—凝聚态物理]