Quantum-based first-principles study of gas molecules (O\(_{2}\), CO\(_{2}\), NO\(_{2}\)) interaction on monolayer germanene

Arief  HERMANTO; Harmon PRAYOGI; Ari Dwi  NUGRAHENI; Juliasih PARTINI; Sholihun  SHOLIHUN

doi:10.55713/jmmm.v33i4.1711

Authors

Arief HERMANTO Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21 Yogyakarta 55281, Indonesia
Harmon PRAYOGI Department of Data Science, Faculty of Mathematics and Natural Sciences, Universitas Negeri Surabaya, Surabaya 60231, Indonesia
Ari Dwi NUGRAHENI Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21 Yogyakarta 55281, Indonesia
Juliasih PARTINI Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21 Yogyakarta 55281, Indonesia
Sholihun SHOLIHUN Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21 Yogyakarta 55281, Indonesia

DOI:

https://doi.org/10.55713/jmmm.v33i4.1711

Keywords:

O2, CO2, NO2, Germanene, Adsorption energy

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.

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