Abstract
We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule.
Highlights
Hexagonal boron nitride is part of the layered, 2D van der Waals materials similar to graphene
The properties of the surface of hexagonal boron nitride are a feature of interest in many applications
The capabilities to absorb CO2 increase with changes in the charge state of pristine Hexagonal boron nitride (hBN) sheets, BN nanotubes, and BN fullerenes [7,8]; besides, investigations on different hBN nanomaterials like foams and porous BN explored their CO2 absorption capabilities as well [9,10]. Considering these studies, we explore a possible option for CO2 absorption using boron nitride, titanium, and platinum
Summary
Hexagonal boron nitride (hBN) is part of the layered, 2D van der Waals materials similar to graphene. It is an ultrathin sp2 -hybridized material. Larger than the C-C bond in graphene. The properties of the surface of hexagonal boron nitride are a feature of interest in many applications. It is very stable chemically, not easy to oxidize. It presents a bandgap of around 5.971 eV [1]. This compound has excellent optical [1,2] and mechanical [3] properties, high thermal conductivity, and chemical inertness
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