Investigating CO2 capture and direct dissociation through AEM/H2O compounds adsorption on Ti-doped h-BN monolayer system; FPS-MD Calculations

Abstract

Titanium doped h-BN sheet is investigated for capture and dissociation of CO2 molecule with the adsorption of BeH2O, LiH2O, NaH2O and BeO compounds based on First-Principles and Molecular Dynamics (FPS-MD) calculations. BeH2O cluster helped the dissociation of CO2 into CO molecule by acquiring one O atom to its structure. Calculated adsorption energies indicate that the impurity substitution and adsorption process is exothermic and stable which can be adopted for experimental work. The interaction of CO2 with Ti atom is ionic in nature as O atom of CO2 molecule makes ionic bond with Ti atom for all configurations. Band structure plots were calculated, which indicated that Ti-doped h-BN band gap varied significantly when CO2 and other compounds were adsorbed on its surface thus proving the sensitivity of Ti-h-BN towards adsorbate systems. Obtained PDOS plots show significant hybridization peaks among the orbitals of CO2 molecules, adsorbate compounds and the Ti atom in deep valence bands; also keeping in view the adsorption energy range, it indicates the chemisorption behavior of adsorbates. Transition state search and activation energy barrier calculations were performed to explain the dissociation process of CO2 molecule. Through molecular dynamics calculations, obtained energy and temperature plots depicted smooth trend in their profile thus suggesting stabilized structures.