Screening out the Transition Metal Single Atom Supported on Onion-like Carbon (OLC) for the Hydrogen Evolution Reaction

Jiguang Du; Jun Chen; Chuanyu Zhang; Gang Jiang

doi:10.1021/acs.inorgchem.2c03922

Screening out the Transition Metal Single Atom Supported on Onion-like Carbon (OLC) for the Hydrogen Evolution Reaction

Inorg Chem. 2023 Jan 16;62(2):1001-1006. doi: 10.1021/acs.inorgchem.2c03922. Epub 2023 Jan 3.

Authors

Jiguang Du¹, Jun Chen², Chuanyu Zhang³, Gang Jiang⁴

Affiliations

¹ College of Physics, Sichuan University, Chengdu610064, China.
² Institute of Materials, China Academy of Engineering Physics, Mianyang621908, Sichuan, PR China.
³ College of Mathematics and Physics, Chengdu University of Technology, Chengdu610059, China.
⁴ Insitute of Atomic and Molecular Physics, Sichuan University, Chengdu610065, China.

PMID: 36594454
DOI: 10.1021/acs.inorgchem.2c03922

Abstract

A recent experiment has confirmed that onion-like nanospheres of carbon (OLC) covered with single Pt atoms show comparable hydrogen evolution reaction (HER) catalytic activity to the commercial Pt/C. In this work, we have performed screening calculations on the single transition metal (TM) atom supported on OLC (a total of 26 candidates) using the density functional theory (DFT) to find excellent HER catalysts. Our calculated results indicate that the Nb₁/CLO, Mo₁/CLO, Ru₁/CLO, Rh₁/CLO, Pd₁/CLO, and Ir₁/OLC show high-efficient catalysts performance for the HER, as experimental Pt₁/OLC does. We also try to seek an appropriate descriptor relevant to the Gibbs free energies, and the average local ionization energy (ALIE), which is first used to predict HER activity, shows a perfect linear correlation with Gibbs free energy. It is interesting to note that the ALIE descriptor is more successful than the commonly used d-band center.