Interaction of CO with an hBN surface doped with Ti and Pt: A First Principles Study

We studied the possible catalytic effect that a transition metal atom could have after being adsorbed in a surface of hexagonal boron nitride (hBN). We considered platinum and titanium, performing ab-initio calculations, including molecular dynamics at 300K, within the Density Functional Theory. We considered an hBN surface either with a vacancy of a Boron atom, or with a vacancy of a Nitrogen atom, and we found that both titanium and platinum are absorbed at the place of the vacancy for both cases considered. Afterwards, we found that this decoration of the hBN surface indeed has a catalytic effect on the adsorption of a carbon monoxide molecule. Possible desorption was explored, at 800 K. To perform the calculations, the Quantum ESPRESSO package code was used. The generalized gradient corrected Perdew-Burke-Ernzerhof (PBE) approximation was used for the exchange and correlation functional. © Published under licence by IOP Publishing Ltd.