Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications.

INTRODUCTION

First-principles calculations were used to study the adsorption behavior of environmentally significant gases CO, CO, NO, NO, SO, and SO 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, NO, SO, and SO 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, NO, SO, and SO 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.