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- W4282978557 abstract "Semiempirical quantum mechanical methods provide a middle ground to molecule-surface interactions between computationally demanding full ab initio quantum chemistry calculations and force-field calculations. In the present study, the PM7 semiempirical method is used to evaluate the adsorption energy values of X@h-BN monolayer [X=O, OH, and H2 O], followed by a mechanistic study of oxygen-induced water dissociation on a free-standing h-BN monolayer. Based on oxygen adsorption configurations, two reaction pathways for water dissociation are studied that yield two distinct configurations of double OH-functionalized h-BN monolayer. The effect of a graphene cover layer on these proposed mechanistic pathways is then investigated by placing the graphene cover layer on the top of the h-BN monolayer and continuously tuning the separation (dGr/h-BN ) between these two layers." @default.
- W4282978557 created "2022-06-17" @default.
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- W4282978557 date "2022-07-11" @default.
- W4282978557 modified "2023-09-26" @default.
- W4282978557 title "Oxygen‐Induced Dissociation of a Single Water Molecule in Confined 2‐D Layers: A Semiempirical Study" @default.
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- W4282978557 doi "https://doi.org/10.1002/cphc.202200242" @default.
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