PtML/WC（0001）表面CO和CH3OH吸附的密度泛函理论研究  

A density functional theory study on CO and CH3OH adsorption on PtML/WC（0001） surface

作　　者：张琳 亢淑梅[1] 路金林[1] ZHANG Lin;KANG Shumei;LU Jinlin(School of Materials and Metallurgy,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学材料与冶金学院

出　　处：《辽宁科技大学学报》2019年第5期337-343,共7页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金(51774177);辽宁省自然科学基金指导计划(20170540468);辽宁省教育厅项目(2017LNQN14);辽宁省“百千人才工程”项目(2017-104);辽宁省特聘教授项目(2017-60);辽宁科技大学创新团队项目(2016TD05)

摘　　要：利用密度泛函理论和周期平板模型建立并计算了Pt(111)/WC(0001)界面原子模型,得到了单层Pt(111)在WC(0001)表面Hcp位结合的PtML/WC(0001)表面模型。对PtML/WC(0001)表面的结合能、态密度和电荷密度的计算结果进行分析,发现在界面处有电荷累积,表明形成了W-Pt金属键。计算了CO和CH3OH在PtML/WC(0001)和Pt(111)表面最稳定吸附位的吸附能、态密度和Mulliken电荷数,结果表明:与在Pt(111)表面相对比,CO和CH3OH分子在PtML/WC(0001)表面吸附较弱,证明Pt/WC催化剂在理论上能够较好地催化甲醇,比Pt/C催化剂具有较高的抗CO中毒能力。A atomistic interface model for Pt(111)/WC(0001),a Pt(111)monolayer depositing on the Hcp sites of a WC(0001)surface,was constructed by using the density functional theory and self-consistent periodic slab mode.The binding energy,density of states,and charge density were calculated and analyzed.The results show that electrical charges accumulate at the interface,indicating that the strong Pt-W metal bonds form between the W and Pt atoms.The adsorption energy,density of states,and Mulliken population of CO and CH3OH on the PtML/WC(0001)surface were also calculated and compared with the corresponding values on the Pt(111)surface.The results show that the adsorption energy of CO and CH3OH on the PtML/WC(0001)surface are weaker than that on the Pt(111)surface.The Pt/WC catalyst shows a higher catalytic activity for methanol oxidation reaction and a higher resistance to CO poisoning than does the Pt/C catalyst.

关 键 词：碳化钨 密度泛函理论 PtML/WC(0001) CO中毒 甲醇吸附 

分 类 号：O643:O647[理学—物理化学] O647[理学—化学]