掺杂对TiC_(2)纳米片析氢反应的第一性原理研究  

First-principles study on the effect of doping on hydrogen evolution of TiC_(2) nanosheets

作　　者：孙楠楠 赵翠莲 潘美玲 赵志超 张宇 SUN Nan-Nan;ZHAO Cui-Lian;PAN Mei-Ling;ZHAO Zhi-Chao;ZHANG Yu(Foundation Department,Hebei University of Water Resources and Electric Engineering,Cangzhou 061000,China;Hebei Thchnology Innovation Center of Phase Change Thermal Management of Data Center,Cangzhou 061000,China)

机构地区：[1]河北水利电力学院基础部,沧州061000 [2]河北省数据中心相变热管理技术创新中心,沧州061000

出　　处：《原子与分子物理学报》2025年第3期29-34,共6页Journal of Atomic and Molecular Physics

基　　金：河北省教育厅科学研究项目资助(ZC2023187)。

摘　　要：过渡金属二碳族化物单层作为一种廉价而丰富的材料,在制氢催化剂方面的应用越来越受到人们的关注.在这项工作中,基于第一性原理计算研究了掺杂二碳化钛单层的析氢还原.我们发现掺杂元素和浓度对单分子膜的催化能力有强烈的影响.结果表明,在高氢覆盖率内,O和V掺杂能有效的降低氢吸附的吉布斯自由能.低密度掺杂可以提高催化能力.我们进一步研究表明,由于V原子在二碳化钛(TiC_(2))单层中具有最低的负形成能,因此比其他过渡金属原子更容易取代Ti原子.期望掺钒TiC_(2)单分子膜能以更高的效率应用于水电解.As cheap and abundant materials,transition metal two-carbon hydride monolayer has received more and more attention in the application of hydrogen production catalysts.In this work,the hydrogen evolution reduction of doped titanium carbide monolayer is calculated based on first principles.We found that doping elements and concentrations have a strong influence on the catalytic ability of monomolecular membranes.The results show that O and V doping can effectively reduce the Gibbs free energy of hydrogen adsorption in a high hydrogen coverage.Low density doping can improve the catalytic capacity.We further showed that because the V atom has the lowest negative formation energy in the titanium dioxide(TiC_(2))monolayer,it is easier to replace the Ti atom than other transition metal atoms.It is expected that vanadium-doped TiC_(2) monomolecular membrane can be applied to water electrolysis with higher efficiency.

关 键 词：密度泛函理论 TiC_(2)单层片 覆盖率 掺杂 

分 类 号：O65[理学—分析化学]