Interaction of NH_3 gas on α-MoO_3 nanostructures — a DFT investigation

Condensed Matter Physics

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