期刊论文

Tang, Zhen-Kun(zktang@hynu.edu.cn)

英文

Applied Surface Science

0169-4332

2023

618

156582

10.1016/j.apsusc.2023.156582

This work was supported by the National Natural Science Foundation of China (No. 12104515 ), the Hunan Provincial Natural Science Foundation of China (No. 2020JJ4147 ), the Research Foundation of Education Bureau of Hunan Province, China (Grant No. No22A0505), the Postgraduate Scientific Research Innovation Project of Hunan Province ( CX20221287 ), the Science and Technology Plan Project of Hengyang City (No. 202150083393 ), National College Students’ innovation and entrepreneurship training program (No. 2022105330185 ), and the Key Laboratory of Optoelectronic Control and Detection Technology, University of Hunan Province. We are grateful for resources from the Hefei Advanced Computing Center.

本校为第一机构

Carbon-supported nonprecious metals catalysts have been extensively studied and proved effective in electrocatalytic reactions in recent years. In this paper, we systematically investigate the microstructure and electronic properties of metal phthalocyanines (MPc, M = Fe, Co, Ni) supported on single-walled carbon nanotubes (SWCNTs) based on density functional theory (DFT) simulations. The effects of three SWCNTs substrates with different diameters on the catalytic activity are also explored. The results demonstrate that SWCNTs substrate can cau...