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Adsorption of NO<sub>2</sub> and H<sub>2</sub>S on ZnGa<sub>2</sub>O<sub>4</sub>(111) Thin Films: A First-Principles Density Functional Theory Study

We performed first-principles total-energy density functional calculations to study the reactions of NO<sub>2</sub> and H<sub>2</sub>S molecules on Ga–Zn–O-terminated ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces. The adsorption reaction and work functions of eight NO<sub>2</sub> and H<sub>2</sub>S ad...

Ausführliche Beschreibung

Gespeichert in:
Hauptverfasser: Jen-Chuan Tung, Yi-Hung Chiang, Ding-Yuan Wang, Po-Liang Liu
Format: Artigo
Sprache:Inglês
Veröffentlicht: MDPI AG 2020-12-01
Schriftenreihe:Applied Sciences
Schlagworte:
ZnGa<sub>2</sub>O<sub>4</sub>
NO<sub>2</sub>
H<sub>2</sub>S
work function
first-principles calculations
Online-Zugang:https://www.mdpi.com/2076-3417/10/24/8822
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