Abstract The adsorption behavior and electronic properties of ammonia on pristine and Pt-doped BPQDs with different sizes were investigated with DFT technique. The ammonia molecule was physically adsorbed on the… Click to show full abstract
Abstract The adsorption behavior and electronic properties of ammonia on pristine and Pt-doped BPQDs with different sizes were investigated with DFT technique. The ammonia molecule was physically adsorbed on the pristine BPQDs. With the doping of Pt atom, the reactivity of BPQDs to ammonia was significantly improved. The adsorption energies of NH3 on Pt-doped BPQDs shows the size dependent. The adsorption of NH3 lead to the significant changes of HOMO-LUMO gaps for Pt-doped BPQDs. Therefore, Pt-doped BPQDs may be feasibility as a promising sensor for NH3 molecule.
Journal Title: Superlattices and Microstructures
Year Published: 2019
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