Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study

•Adsorption characteristics of NH3, NO, NO2, CO and CO2 molecules on a black phosphorene are explored using state-of-the-art computational DFT methods.•All molecules are shown to adsorb on the phosphorene surface with different favorite adsorption sites, depending on the molecule geometry and orient...

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Bibliographic Details
Published in:Surface science 2021-08, Vol.710 (C), p.121860, Article 121860
Main Authors: Sibari, Anass, Kerrami, Zineb, Benaissa, Mohammed, Kara, Abdelkader
Format: Article
Language:English
Subjects:
Adsorption
Ammonia
Charge transfer
Density Functional Theory
Gas sensors
meta-GGA
Nitrogen dioxide
Phosphorene
Surface chemistry
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Summary:•Adsorption characteristics of NH3, NO, NO2, CO and CO2 molecules on a black phosphorene are explored using state-of-the-art computational DFT methods.•All molecules are shown to adsorb on the phosphorene surface with different favorite adsorption sites, depending on the molecule geometry and orientation.•At high coverages, the calculated adsorption energies per molecule show that the molecule-molecule interactions for the SCAN+rVV10 is stronger than that for the optB88-vdW functional showing new insights for the role of meta-GGA. Using Density Functional Theory (DFT), we perform a detailed computational study to explore the adsorption behaviors of NH3, NO, NO2, CO and CO2 gas molecules on a black phosphorene surface at several coverages. Van der Waals (vdW) interactions were taken into account within the optB88-vdW functional. In addition, a comparison with the strongly-constrained and appropriately-normed (SCAN) meta-generalized gradient approximation (meta-GGA) is discussed. Our calculations show that all molecules adsorb on the surface of black phosphorene with different favorable adsorption sites, depending on the molecule's geometry and orientation. Alongside the adsorption energies, other properties are presented including the adsorption distances and charge transfers. At high coverages, the adsorption energies per molecule show that the functionals start to behave differently as the coverage rate increases. The significant charge transfer between NO and NO2 molecules and black phosphorene suggests its potential integration towards efficient nitrogen-oxide detectors. [Display omitted]
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2021.121860