TY - JOUR
T1 - Adsorption of diatomic gas molecules on transition-metal-decorated GeC monolayers
AU - Marcos-Viquez, Alma L.
AU - Arellano, Lucía G.
AU - Miranda, Álvaro
AU - Cruz-Irisson, Miguel
AU - Pérez, Luis A.
N1 - Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2022/5
Y1 - 2022/5
N2 - In this work, we study the adsorption of O2, N2 and NO molecules on graphene-like germanium carbide monolayers (2DGeC) decorated with transition metal (TM) atoms (Au, Ag and Cu) using density functional calculations. The results show that, in comparison with the pristine 2DGeC, the TM adatoms enhance the adsorption of these molecules, except for N2 on Au-2DGeC and Ag-2DGeC. The largest increment of adsorption energy (EA) for the studied molecules is found for the Cu-adatom case, followed by the Ag and Au ones, in decreasing order of EA. Moreover, the metal-decorated 2DGeC monolayers give electronic charge to the adsorbed molecules, which weakens the molecule bond. In all the TM-decorated 2DGeC, the N2 molecule has the smallest values of EA, in comparison with the other studied molecules. Finally, since NO has the largest EA in comparison with those of O2 and N2 on the TM-decorated 2DGeC, these nanosheets could be used as NO traps to fight air pollution.
AB - In this work, we study the adsorption of O2, N2 and NO molecules on graphene-like germanium carbide monolayers (2DGeC) decorated with transition metal (TM) atoms (Au, Ag and Cu) using density functional calculations. The results show that, in comparison with the pristine 2DGeC, the TM adatoms enhance the adsorption of these molecules, except for N2 on Au-2DGeC and Ag-2DGeC. The largest increment of adsorption energy (EA) for the studied molecules is found for the Cu-adatom case, followed by the Ag and Au ones, in decreasing order of EA. Moreover, the metal-decorated 2DGeC monolayers give electronic charge to the adsorbed molecules, which weakens the molecule bond. In all the TM-decorated 2DGeC, the N2 molecule has the smallest values of EA, in comparison with the other studied molecules. Finally, since NO has the largest EA in comparison with those of O2 and N2 on the TM-decorated 2DGeC, these nanosheets could be used as NO traps to fight air pollution.
UR - http://www.scopus.com/inward/record.url?scp=85122213733&partnerID=8YFLogxK
U2 - 10.1007/s10853-021-06827-9
DO - 10.1007/s10853-021-06827-9
M3 - Artículo
AN - SCOPUS:85122213733
SN - 0022-2461
VL - 57
SP - 8455
EP - 8463
JO - Journal of Materials Science
JF - Journal of Materials Science
IS - 18
ER -