NH3 capture and detection by metal-decorated germanene: a DFT study

We report an investigation of the adsorption of ammonia (NH 3 ) on pristine, alkali (Li, Na, K), alkaline earth (Mg, Ca), and transition metal (Sc, Pd, and Ag) decorated germanene using a first-principles approach based on density-functional theory (DFT). The most stable adsorption geometries, adsor...

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Bibliographic Details
Published in:Journal of materials science 2022-05, Vol.57 (18), p.8516-8529
Main Authors: Sosa, Akari Narayama, Santana, José Eduardo, Miranda, Álvaro, Pérez, Luis Antonio, Trejo, Alejandro, Salazar, Fernando, Cruz-Irisson, Miguel
Format: Article
Language:English
Subjects:
Adsorption
Advanced Nanomaterials
Ammonia
Calcium
Characterization and Evaluation of Materials
Charge transfer
Chemistry and Materials Science
Classical Mechanics
Crystallography and Scattering Methods
Decoration
Density functional theory
First principles
Lithium
Materials Science
Mathematical analysis
Palladium
Polymer Sciences
Room temperature
Scandium
Silver
Solid Mechanics
Transition metals
Work functions
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Summary:We report an investigation of the adsorption of ammonia (NH 3 ) on pristine, alkali (Li, Na, K), alkaline earth (Mg, Ca), and transition metal (Sc, Pd, and Ag) decorated germanene using a first-principles approach based on density-functional theory (DFT). The most stable adsorption geometries, adsorption energies, and charge transfers of NH 3 adsorbed on pristine and metal-decorated germanene are thoroughly discussed. First, the NH 3 adsorption on pristine germanene was considered, and subsequently, the NH 3 adsorption on metal-decorated germanene was studied. Our calculations found that the NH 3 is weakly adsorbed on pristine germanene. All metals improved the adsorption properties of pristine germanene. In particular, Sc, Mg, and Li atoms showed significantly enhanced interactions between NH 3 and germanene. In general, the electronic and adsorption properties demonstrated that metal-decorated germanene is superior to pristine germanene for the adsorption of NH 3 molecules. Changes in the work function due to adsorption of NH 3 molecule on the metal-decorated germanene were also calculated. Adsorption energy and desorption time results show that Sc-decorated germanene could trap this dangerous molecule at room temperature. Graphical abstract
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-022-06955-w