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

Sasfan Arman Wella; Yuji Hamamoto; Ferry Iskandar; Suprijadi; Yoshitada Morikawa; Ikutaro Hamada

doi:10.1063/5.0002902

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

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

Authors

Sasfan Arman Wella¹, Yuji Hamamoto¹, Ferry Iskandar², Suprijadi², Yoshitada Morikawa¹, Ikutaro Hamada¹

Affiliations

¹ Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1, Yamada-oka, Suita, Osaka 565-0871, Japan.
² Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung 40132, Indonesia.

PMID: 32171202
DOI: 10.1063/5.0002902

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 (O₂, CO, OH, NO, H₂O, 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.