title: The CO oxidation mechanism on the W(111) surface and the W helical nanowire investigated by the density functional theory calculation.
abstract: Two CO oxidation reactions (CO + O2 → CO2 + O and CO + O → CO2) were considered in the Eley-Rideal (ER) reaction mechanism. These oxidation processes on the W(111) surface and the W helical nanowire were investigated by the density functional theory (DFT) calculation. The stable adsorption sites of O2 and O as well as their adsorption energies were obtained first. In order to understand the catalytic properties of the W helical nanowire, the Fukui function and local density of state (LDOS) profiles were determined. The nudged elastic band (NEB) method was applied to locate transition states and minimum energy pathways (MEPs) of CO oxidation processes on the W helical nanowire and on the W(111) surface. In this study, we have demonstrated that the catalytic ability of the W helical nanowire is superior to that of the W(111) surface for CO oxidation.
authors.affiliation: Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.
authors.forename: Ken-Huang
authors.initials: KH
authors.lastname: Lin
authors.affiliation: Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung 804, Taiwan. jushin-pon@mail.nsysu.edu.tw and Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 807, Taiwan.
authors.forename: Shin-Pon
authors.initials: SP
authors.lastname: Ju
authors.affiliation: Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.
authors.forename: Jia-Yun
authors.initials: JY
authors.lastname: Li
authors.affiliation: Department of Chemistry, Chung Yuan Christian University, Chungli District, Taoyuan City 32023, Taiwan.
authors.forename: Hsin-Tsung
authors.initials: HT
authors.lastname: Chen