Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-02-01 DOI:10.1016/j.cplett.2024.141817

Zhenxing Cao , Mengmeng Xu , Yanjun Chen , Yuyang Qin , Juan Xie , Changhai Liu , Huilong Dong

引用次数: 0

Abstract

Currently, the microscopic insight into mercury (Hg) adsorption on 1T phase of the group 6 transition metal dichalcogenides (TMDs) is still missing. Herein, the combined computational and experimental investigations on adsorption of neutral Hg atom (Hg⁰) and HgCl₂ molecule on different types of 2H- and 1T-TMDs are performed. The first-principles calculations reveal that Hg⁰ and HgCl₂ exhibit highly similar adsorption tendency on the same TMD. Due to the appearance of structural deformation during adsorption, the adsorption strength of Hg⁰ and HgCl₂ is higher on 1T phase than that on 2H phase of TMDs, which is supported by the experimental tests.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.