发布时间：

2026-09-18

论文名称：

Theoretical Investigation of Hydrogen Adsorption and Hydrogen Spillover on Graphene Monolayer-Supported Single Transitional Metal Atoms

发表刊物：

Catalysis Letters

摘要：

Graphene-based nanostructures loaded with transitional metallic atoms have been identified as promising materials for hydrogen storage. In this study, we investigate the adsorption and spillover of hydrogen on a single transitional metal atom incorporated graphene (TM-Gr) through density functional theory (DFT) calculations. Specifically, we explore the geometric and electronic properties of 20 different TM-Gr structures. Our findings reveal that Y-Gr and Sc-Gr exhibit the most favorable H atom adsorption, while Mn-Gr and Cr-Gr are more suitable for H spillover. Additionally, feature importance analysis highlights that Bader charge accumulated in H atom, C-H bond length, and work function of TM-Gr are the three most important features that are sensitive to the activation energy of H spillover. Overall, this work provides valuable insights for the screening of new materials for hydrogen storage.

合写作者：

Xu Liu, Tengfei Li, Zhao Jiang, Bilal Patel, Donghai Xu, Yang Guo（通讯作者）

学科门类：

工学

文献类型：

J

卷号：

154

页面范围：

3472-3479

是否译文：

否

发表时间：

2024-01-30

收录刊物：

SCI