期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 22, 页码 9725-9730出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c02887
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资金
- National Natural Science Foundation of China [11774142]
- Shenzhen Basic Research Fund [JCYJ20170817105132549, JCYJ20180504165817769, JCYJ20170817105201098]
- Materials Sciences and Engineering Division
- Chemical Sciences, Geosciences, and Biological Sciences Division, of the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences
- Iowa State University [DE-AC02-07CH11358]
- Office of Science of the U.S. DOE [DE-AC02-05CH11231]
- National Science Foundation [ACI-1548562]
The thermodynamic preference of a foreign atom for adsorption on versus intercalation into a graphitic surface is of fundamental and widespread interest. From an exhaustive first-principles density functional theory investigation for 38 typical elements over the periodic table, we reveal a quasilinear correlation between the Shannon effective ionic radius and the chemical-potential difference for a single atom from adsorption to intercalation at multilayer graphene surfaces. A critical Shannon radius is found to be around 0.10 nm, below (above) which intercalation (adsorption) is more favorable for elements with ionic-like bonding after intercalation. Single atoms with van der Waals-biased bonding show some deviation from the linear relationship, while single atoms for the elements with covalent-like bonding do not favor intercalation relative to adsorption. An energy decomposition analysis indicates that the chemical-potential difference determining the thermodynamic preference of a foreign atom for adsorption versus intercalation results from the competition between the electronic and elastic strain effects.
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