Interaction of NH3 gas on α-MoO3 nanostructures — a DFT investigation

Abstract

The structural stability, electronic properties and NH 3 adsorption properties of pristine, Ti, Zr and F substituted -MoO 3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of -MoO 3 nanostructures is discussed in terms of formation energy. The electronic properties of pristine, Ti, Zr and F incorporated -MoO 3 nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. -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 -MoO 3 nanostructures for NH 3 detection.