Condensed Matter Physics | |
Interaction of NH_3 gas on α-MoO_3 nanostructures — a DFT investigation | |
关键词: nanostructure; adsorption; NH3; HOMO-LUMO gap; MoO3; | |
DOI : 10.5488/CMP.20.23705 | |
来源: DOAJ |
【 摘 要 】
The structural stability, electronic properties and NH_3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO_3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of α-MoO_3 nanostructures is discussed in terms of formation energy. The electronic properties of pristine, Ti, Zr and F incorporated α-MoO_3 nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. α-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 α-MoO_3 nanostructures for NH_3 detection.
【 授权许可】
Unknown