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.

16 pages, 20 figures, 2 tables

References in corpus (1)

• Band gap modulation in polythiophene and polypyrrole-based systems

Cited by in corpus (1)

• Sensing behavior of acetone vapors on TiO${}_2$ nanostructures --- application of density functional theory