期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 10, 期 16, 页码 8846-8855出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1ta10252d
关键词
-
资金
- MCIN/AEI [RTI2018-095460-B-I00, PID2020-115293RJ-I00, MDM-2017-0767]
- FEDER Una manera de hacer Europa
- COST Action [CA18234A]
A density functional theory-based study investigated the stability of single-atom catalysts on a series of O-terminated MXenes. The study found that Sc@M2CO2 and Ti@M2CO2 are the most feasible SACs due to their high metal-support interaction and low tendency to form metal clusters.
A density functional theory-based study was performed to investigate the stability of single-atom catalysts (SACs) over a series of O-terminated MXenes with the stoichiometry of M2CO2. Accordingly, we selected the first-row transition metals as adatoms and nine MXene surfaces as supports. From a thermodynamic viewpoint, the stability of the resulting SACs is favorable for all combinations between adatoms and MXenes. However, the adatoms tend to cluster together to a rather low energy barrier, promoting diffusion, which significantly affects their stability. The present systematic study showed that Sc@ and Ti@M2CO2 are the most feasible SACs because of their high metal-support interaction, low tendency to form metal clusters and high diffusion barriers. The present results can be useful to experimentalists aimed at synthesizing SACs based on MXenes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据