Quantum-based first-principles study of gas molecules (O2, CO2, NO2) interaction on monolayer germanene

Hermanto, Arief and Prayogi, Harmon and Nugraheni, Ari Dwi and Partini, Juliasih and Sholihun, Sholihun (2023) Quantum-based first-principles study of gas molecules (O2, CO2, NO2) interaction on monolayer germanene. Journal of Metals, Materials and Minerals, 30 (4). pp. 1-5. ISSN 08576149

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Abstract

We perform calculations of the adsorption energy of O2, CO2, and NO2 molecules on germanene by using the density functional theory (DFT). We find two favorable configurations for O2, the U-site and V-site configurations with similar adsorption energies of -4.10 and -4.32 eV. As for NO2, we find two favorable configurations, the T-site and DB-site configurations. The T-site configuration is 0.98 eV more stable than the IB-site one, and both configurations are chemically adsorbed by germanene. On the contrary for CO2, we find a T-site configuration with adsorption energy of 0.42 eV and the configuration physically adsorbed by germanene

Item Type: Article
Additional Information: Library Dosen
Uncontrolled Keywords: O2; CO2; NO2; Germanene; Adsorption energy
Subjects: Q Science > QC Physics
Divisions: Faculty of Mathematics and Natural Sciences > Physics Department
Depositing User: Masrumi Fathurrohmah
Date Deposited: 12 Jul 2024 08:41
Last Modified: 12 Jul 2024 08:41
URI: https://ir.lib.ugm.ac.id/id/eprint/2893

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