TY - JOUR
T1 - Tin carbide monolayers decorated with alkali metal atoms for hydrogen storage
AU - Marcos-Viquez, Alma L.
AU - Miranda, A.
AU - Cruz-Irisson, Miguel
AU - Pérez, Luis A.
N1 - Publisher Copyright:
© 2021 Hydrogen Energy Publications LLC
PY - 2022/12/15
Y1 - 2022/12/15
N2 - In this work, a density-functional study of hydrogen storage in tin carbide monolayers (2DSnC) decorated with alkali metals atoms (AM) such as Li, Na, and K, is reported. The most stable adsorption site for these alkali metal atoms on the 2DSnC is above a tin atom. The results indicate that the alkali metal atoms are chemisorbed on the 2DSnC and that electronic charge is transferred from the decorating atom to the 2DSnC. In all the studied cases, the hydrogen molecules are physisorbed on the AM-2DSnC (AM = Li, Na, and K) complexes and then these systems could be used for hydrogen storage. In particular, it is found that the K-2DSnC monolayer has the highest hydrogen-storage capacity, where a single potassium atom can adsorb up to 6 hydrogen molecules, followed by Na-2DSnC with 5 hydrogen molecules and Li-2DSnC with 3 hydrogen molecules. Finally, it can be estimated that when the K, Na and Li adatom-coverings respectively attain 40%, 44% and 70%, the hydrogen-storage gravimetric capacities of AM-2DSnC could overcome the US-DOE recommended target of 5.5 wt% for onboard automotive systems.
AB - In this work, a density-functional study of hydrogen storage in tin carbide monolayers (2DSnC) decorated with alkali metals atoms (AM) such as Li, Na, and K, is reported. The most stable adsorption site for these alkali metal atoms on the 2DSnC is above a tin atom. The results indicate that the alkali metal atoms are chemisorbed on the 2DSnC and that electronic charge is transferred from the decorating atom to the 2DSnC. In all the studied cases, the hydrogen molecules are physisorbed on the AM-2DSnC (AM = Li, Na, and K) complexes and then these systems could be used for hydrogen storage. In particular, it is found that the K-2DSnC monolayer has the highest hydrogen-storage capacity, where a single potassium atom can adsorb up to 6 hydrogen molecules, followed by Na-2DSnC with 5 hydrogen molecules and Li-2DSnC with 3 hydrogen molecules. Finally, it can be estimated that when the K, Na and Li adatom-coverings respectively attain 40%, 44% and 70%, the hydrogen-storage gravimetric capacities of AM-2DSnC could overcome the US-DOE recommended target of 5.5 wt% for onboard automotive systems.
KW - Alkali metal adatoms
KW - Density functional calculations
KW - Hydrogen storage
KW - Metal-decorated tin carbide nanosheets
KW - Two-dimensional nanostructures
UR - http://www.scopus.com/inward/record.url?scp=85122541287&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2021.12.204
DO - 10.1016/j.ijhydene.2021.12.204
M3 - Artículo
AN - SCOPUS:85122541287
SN - 0360-3199
VL - 47
SP - 41329
EP - 41335
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 97
ER -