Adsorption of carbon monoxide, carbon dioxide and methane on hexagonal boron nitride with high titanium coverage

We used density functional theory and molecular dynamics to explore the adsorption of CO, CO2, and CH4 on a layer of h-BN with high titanium coverage. After optimization, we found that each titanium atom is located above each of the hexagons of the surface. We considered atmospheric pressure and 300 K. It is found that the first molecule is adsorbed and dissociated on the surface. The CO2 molecule is broken into O and CO. The methane molecule is physisorbed, and not dissociated. It is desorbed at 370 K. (C) 2015 Elsevier B.V. All rights reserved.