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