Abstract
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.
Highlights
The study and development of surfaces that can absorb air pollutants is of a continuous interest in our society
The first case we considered was that of the hexagonal boron nitride (hBN) surface with a vacancy of a Boron atom, or a vacancy of a Nitrogen atom
We found that the hBN surface has no relevant effect in the interaction with carbon monoxide (CO) when pristine, or even when there are vacancies in the surface
Summary
The study and development of surfaces that can absorb air pollutants is of a continuous interest in our society. Like graphene, have been studied to find ways of absorbing or detecting CO from the air [3,4]. Among those different materials, Boron nitride may be of particular interest, because of its availability and properties. Boron nitride has a structure similar to that of graphene and carbon nanotubes, for instance, Hexagonal boron nitride (hBN) has the same atomic structure than graphene, only with a lattice constant 1.8% bigger than the latter. The interaction between CO and BN-based fullerenes has been studied [7]
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