Low-cost single-atom transition metals on two-dimensional SnO nanosheets for efficient hydrogen evolution catalysis in all pH-range

• Published in: Applied surface science Vol. 578; p. 152021
• Main Authors: Sun, Zhipeng, Gao, Zhirui, Xu, Xiaomin, Tao, Junguang, Guan, Lixiu
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.03.2022
• Subjects: First-principle calculations; Hydrogen evolution reaction; Single-atom catalysts; Two dimensional (2D) semiconductor; Hydrogen evolution reaction; Single-atom catalysts; First-principle calculations; Two dimensional (2D) semiconductor
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2021.152021

Low-cost SACs on 2D SnO nanosheets for efficient pH-universal HER. [Display omitted] •Low-cost transition metal SACs can exhibit promising pH-universal HER activity.•Co@SnO SACs are HER catalyst with great application potential.•With oxygen vacancies, the working pH range of TM@SnO SACs can be expanded.•The HER activity is related to enhanced electron states near EF and d-band centers.•The pH-universal TM@SnO SACs are of great importance in practical applications. The exploration of electrocatalysts with high performance of hydrogen evolution reaction (HER) in all media is essential for developing clean energies. Single-atom catalysts (SACs) have attracted wide attentions owing to their maximum atom utilization and excellent catalytic activity. In this work, the HER activities of transition metal (TM) (TM = Fe, Co, Ni and Cu) SACs on two-dimensional SnO monolayer are studied using density functional theory. We found that the low-cost TM SACs can exhibit high HER activity in wide pH-range. Especially, Co SACs show promising catalytic activity with the Gibbs free energy of hydrogen adsorption (ΔGH∗) as low as ∼ 0.015 eV, which are also high active in either acidic or alkaline environments. With the experimentally inevitable oxygen vacancies in SnO, the ΔGH∗ of Co, Ni and Cu SACs are almost zero, which are competitive with the precious catalyst Pt(111) (-0.09 eV). The exceptional HER activity is correlated to the enhanced electron states close to the Fermi level as well as the d-band center positions of the TM. Our work opens new avenues for engineering low-cost TM SACs with pH-universal HER performance, which is of great importance in practical applications.