Interaction of NH$_3$ gas on $\alpha$-MoO$_3$ nanostructures $-$ a DFT investigation

Abstract

The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of $\alpha$-MoO$_3$ nanostructures is discussed in terms of formation energy. The electronic properties of pristine, Ti, Zr and F incorporated $\alpha$-MoO$_3$ nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. $\alpha$-MoO$_3$ nanostructures can be fine-tuned with suitable substitution impurity to improve the adsorption characteristics of ammonia, which can be used to detect NH$_3$ in a mixed environment. The present work gives an insight into tailoring $\alpha$-MoO$_3$ nanostructures for NH$_3$ detection.