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The structural stability, electronic properties and NH$_3$ adsorptionproperties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$nanostructures are successfully studied using density functional theory withB3LYP/LanL2DZ basis set. The structural stability of $\alpha$-MoO$_3$nanostructures is discussed in terms of formation energy. The electronicproperties of pristine, Ti, Zr and F incorporated $\alpha$-MoO$_3$nanostructures are discussed in terms of HOMO-LUMO gap, ionization potentialand electron affinity. $\alpha$-MoO$_3$ nanostructures can be fine-tuned withsuitable substitution impurity to improve the adsorption characteristics ofammonia, which can be used to detect NH$_3$ in a mixed environment. The presentwork gives an insight into tailoring $\alpha$-MoO$_3$ nanostructures for NH$_3$detection.

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