Hydrogenated boron nitride monolayer functionalization: A density functional theory study

作者：Ponce Perez R; Cocoletzi Gregorio H

来源：Computational and Theoretical Chemistry, 2017, 1111: 33-39.

DOI：10.1016/j.comptc.2017.04.008

Density functional theory calculations have been performed to investigate the functionalization of two-dimensional hydrogenated hexagonal boron nitride with trichloroethylene (TCE) molecules. The reaction is initiated at a H dangling bond, and two adsorption sites have been considered: on top of a boron atom and on top of a nitrogen atom. Results of the adsorption energy show that chemisorption occurs in both cases. The possibility of a chain reaction with hydrogen abstraction is also investigated: in both cases the final state occurs when the TCE molecule has been dissociated, a chlorine atom is detached from the TCE molecule, which interacts with a hydrogen atom to form an HCl molecule. Analysis of the density of states shows that the dissociated TCE molecule modifies the electronic structure of the hydrogenated 2D systems.

• 出版日期2017-7-1