Abstract:The adsorption of the XH3 (X = As or P) molecules were explored onto a pure and Stone-wales defected ZnONS (SW ZnONS) through density functional theory computations. As XH3 approaches the pure ZnONS their adsorption releases -3.7 to -7.6 kcal/mol, indicating a physisorption. Also, the electronic properties of the nanosheet do not change significantly. But when AsH3 approaches SW ZnONS, its adsorption releases -23.3 kcal/mol, and electronic analysis showed that the SW ZnONS HOMO/LUMO gap reduces about ~ -27.1% … Show more
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