A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (155 K)Download as PowerPoint slideHighlights► CO2 capture on a fully new material via DFT. ► CO2 activation near room temperature ► Catalytic feature of graphene-like boron nitride with boron vacancy.