理解超薄钯纳米线上的一氧化碳氧化机理：一项密度泛函理论研究。

Understanding the carbon-monoxide oxidation mechanism on ultrathin palladium nanowires: a density functional theory study.

作者信息

Yang Po-Yu, Ju Shin-Pon, Lai Zhu-Min, Lin Jenn-Sen, Hsieh Jin-Yuan

机构信息

Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-sen University, Kaohsiung 804, Taiwan.

Department of Mechanical Engineering, National United University, Miaoli 360, Taiwan.

出版信息

Nanoscale. 2016 Jan 28;8(4):2041-5. doi: 10.1039/c5nr07323e.

DOI:10.1039/c5nr07323e

PMID:26701650

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).

摘要

通过密度泛函理论（DFT）计算研究了超薄螺旋钯纳米线（PdNW）催化的CO氧化机理。螺旋PdNW结构是基于我们之前研究（《材料化学杂志》，2012年，22卷，20319页）中采用紧束缚势和惩罚方法的模拟退火盆地跳跃（SABH）方法构建的。通过DFT计算获得了O2和CO分子在不同PdNW吸附位点上的低能吸附构型以及吸附能。为了研究CO氧化机理，考虑了朗缪尔-欣谢尔伍德（LH）机理过程中最稳定的吸附构型。采用推挤弹性带（NEB）方法获得过渡态构型和最小能量路径（MEP）。