| Summary: | We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO<sub>2</sub>. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO<sub>2</sub> 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 CO<sub>2</sub> 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 CO<sub>2</sub> molecule.
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