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arXiv · 1706.07305

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

V. Nagarajan·R. Chandiramouli
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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.

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V. Nagarajan, R. Chandiramouli. 2017-06-22. Interaction of NH$_3$ gas on $\alpha$-MoO$_3$ nanostructures $-$ a DFT investigation. https://doi.org/10.5488/cmp.20.23705

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