title: Understanding the carbon-monoxide oxidation mechanism on ultrathin palladium nanowires: a density functional theory study.
abstract: The CO oxidation mechanism catalyzed by ultrathin helical palladium nanowires (PdNW) was investigated by density functional theory (DFT) calculation. The helical PdNW structure was constructed on the basis of the simulated annealing basin-hopping (SABH) method with the tight-binding potential and the penalty method in our previous studies (J. Mater. Chem., 2012, 22, 20319). The low-lying adsorption configurations as well as the adsorption energies for O2 and CO molecules on different PdNW adsorption sites were obtained by DFT calculation. The most stable adsorption configurations for the Langmuir-Hinshelwood (LH) mechanism processes were considered for investigating the CO oxidation mechanism. The nudged elastic band (NEB) method was adopted to obtain the transition state configuration and the minimum energy pathways (MEPs).
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: Po-Yu
authors.initials: PY
authors.lastname: Yang
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: Zhu-Min
authors.initials: ZM
authors.lastname: Lai
authors.affiliation: Department of Mechanical Engineering, National United University, Miaoli 360, Taiwan.
authors.forename: Jenn-Sen
authors.initials: JS
authors.lastname: Lin
authors.affiliation: Department of Mechanical Engineering, Minghsin University of Science and Technology, Hsinchu 304, Taiwan.
authors.forename: Jin-Yuan
authors.initials: JY
authors.lastname: Hsieh