DOI:10.5488/CMP.20.23705 arXiv:1706.07305
Title:
Interaction of NH3 gas on α-MoO3 nanostructures — a DFT investigation
Author(s):
| V. Nagarajan (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu — 613 401, India) , | |
| R. Chandiramouli (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu — 613 401, India) |
The structural stability, electronic properties and NH3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of α-MoO3 nanostructures is discussed in terms of formation energy. The electronic properties of pristine, Ti, Zr and F incorporated α-MoO3 nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. α-MoO3 nanostructures can be fine-tuned with suitable substitution impurity to improve the adsorption characteristics of ammonia, which can be used to detect NH3 in a mixed environment. The present work gives an insight into tailoring α-MoO3 nanostructures for NH3 detection.
Key words:
nanostructure, adsorption, NH3, HOMO-LUMO gap, MoO3
PACS:
71.15.Mb
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