石墨烯边缘单个铂原子上的原子和分子吸附：密度泛函理论研究

Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study.

作者信息

Wella Sasfan Arman, Hamamoto Yuji, Iskandar Ferry, Morikawa Yoshitada, Hamada Ikutaro

机构信息

Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1, Yamada-oka, Suita, Osaka 565-0871, Japan.

Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung 40132, Indonesia.

出版信息

J Chem Phys. 2020 Mar 14;152(10):104707. doi: 10.1063/5.0002902.

DOI:10.1063/5.0002902

PMID:32171202

Abstract

We present a density functional theory study of atomic and molecular adsorption on a single Pt atom deposited at the edges of graphene. We investigate geometric and electronic structures of atoms (H, C, N, and O) and molecules (O, CO, OH, NO, HO, and OOH) on a variety of Pt deposited graphene edges and compare the adsorption states with those on a Pt(111) surface and on a Pt single atom. Furthermore, using the calculated adsorption energy and simple kinetic models, the catalytic activities of a Pt single-atom catalyst for the oxygen reduction reaction and CO oxidation are discussed.

摘要

我们展示了一项关于沉积在石墨烯边缘的单个铂原子上原子和分子吸附的密度泛函理论研究。我们研究了各种铂沉积石墨烯边缘上原子（H、C、N和O）和分子（O、CO、OH、NO、HO和OOH）的几何和电子结构，并将吸附态与铂（111）表面和单个铂原子上的吸附态进行比较。此外，利用计算得到的吸附能和简单的动力学模型，讨论了铂单原子催化剂对氧还原反应和CO氧化的催化活性。