Oxygen-Induced Dissociation of a Single Water Molecule in Confined 2-D Layers: A Semiempirical Study

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 H2O], 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 (d(Gr/h-BN)) between these two layers.

Automated summary

Semiempirical quantum mechanical methods are used to evaluate the adsorption energy values and study the mechanistic pathways of oxygen-induced water dissociation on h-BN monolayer. The effect of a graphene cover layer on these pathways is also investigated.