Competition between Pauli Exclusion and H-Bonding: H2O and NH3 on Silicene
Source abstract
Abstract
We demonstrate that the competition between Pauli exclusion and H-bonding dominates the adsorption of H 2 O on silicene through first-principles calculations. It explains the bewildering problem that isolated H 2 O is inert on silicene while isolated NH 3 tends to chemisorption. Moreover, Pauli exclusion can be overcome by the synergetic effect of Si···O dative bonding and intermolecular H-bonding. As a result, H 2 O molecules are readily to chemisorb in clusters. It is expected that the competition is in general polar molecule adsorption on silicene and, thus, crucial for the adsorption mechanism.
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Research context
OpenAlex topics: Graphene research and applications · Synthesis and Properties of Aromatic Compounds · Surface Chemistry and Catalysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, ‡Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, and §School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, People’s Republic of China
Funding
Ministry of Education of the People's Republic of China · National Natural Science Foundation of China · KLGHEI
References (39)
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