RESUMO
INTRODUCTION: First-principles calculations were used to study the adsorption behavior of environmentally significant gases CO, CO2, NO, NO2, SO, and SO2 on pure buckled aluminene (b-Al) for gas sensing applications. Therefore, structural, electronic, and adsorption properties including adsorption energy values and recovery time have been calculated and discussed. METHODS: All the structures were optimized using Amsterdam Density Functional (ADF) code BAND. In addition, triple zeta polarization basis with slater-type orbitals were utilized. RESULTS: For every gas analyzed, we observed favorable adsorption energy values and charge transfer occurring between the gas molecule and b-Al. In the valance band, there was a strong hybridization between the p orbitals of gas and b-Al, this led to enhanced conductivity in the density of states (DOS). The recovery time suggested that the adsorption of NO, NO2, SO, and SO2 gases on b-Al is good for the application of reversible gas sensors. The recovery time indicated that the b-Al material is very sensitive to NO, NO2, SO, and SO2 gas molecules. CONCLUSION: The conclusion in light of all these results is that b-Al based materials can appear as a probable candidate for high gas sensing performance.
