TY - JOUR
T1 - Hydrogen storage on tin carbide monolayers with transition metal adatoms
AU - Arellano, Lucia G.
AU - Marcos-Viquez, Alma L.
AU - De Santiago, Francisco
AU - Miranda, Álvaro
AU - Pérez, Luis A.
AU - Nakamura, Jun
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2023 Hydrogen Energy Publications LLC
PY - 2023/12/12
Y1 - 2023/12/12
N2 - In this work, we employ Density Functional Theory to study the effects of decoration with transition metal (TM) atoms—Ag, Au, Cu, Sc, Ti and Pd—on the H2 adsorption properties of tin carbide monolayers (SnC-ML), as a prospective material for hydrogen storage. The results indicate that TM adatoms are strongly bonded to the SnC-ML and that electronic charge is transferred from the adatoms to the SnC-ML. In particular, it is found that Sc and Ti are chemisorbed on SnC-ML with strong binding energies. The most stable adsorption site for these metal atoms is above Sn atoms of the SnC-ML. Also, these TM atoms exhibit the higher hydrogen-storage capacities with up to four hydrogen molecules per adatom. In contrast, the other studied metals have at most 2 hydrogen molecules adsorbed. Approximate temperature- and pressure-dependent curves suggest that, to storage hydrogen, Sc- and Ti-decorated SnC-ML should be cooled under freezing temperatures, or kept at 1 MPa and 2.5 MPa, respectively, which are much lower pressures than those currently used in vehicular tanks, which attain pressures of 35 MPa. These results indicate that Sc and Ti decorated SnC-ML can be useful as hydrogen-storage solid-state devices.
AB - In this work, we employ Density Functional Theory to study the effects of decoration with transition metal (TM) atoms—Ag, Au, Cu, Sc, Ti and Pd—on the H2 adsorption properties of tin carbide monolayers (SnC-ML), as a prospective material for hydrogen storage. The results indicate that TM adatoms are strongly bonded to the SnC-ML and that electronic charge is transferred from the adatoms to the SnC-ML. In particular, it is found that Sc and Ti are chemisorbed on SnC-ML with strong binding energies. The most stable adsorption site for these metal atoms is above Sn atoms of the SnC-ML. Also, these TM atoms exhibit the higher hydrogen-storage capacities with up to four hydrogen molecules per adatom. In contrast, the other studied metals have at most 2 hydrogen molecules adsorbed. Approximate temperature- and pressure-dependent curves suggest that, to storage hydrogen, Sc- and Ti-decorated SnC-ML should be cooled under freezing temperatures, or kept at 1 MPa and 2.5 MPa, respectively, which are much lower pressures than those currently used in vehicular tanks, which attain pressures of 35 MPa. These results indicate that Sc and Ti decorated SnC-ML can be useful as hydrogen-storage solid-state devices.
KW - 2D materials
KW - DFT
KW - Hydrogen storage
KW - Tin carbide
KW - Transition metals
UR - http://www.scopus.com/inward/record.url?scp=85153858430&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2023.04.127
DO - 10.1016/j.ijhydene.2023.04.127
M3 - Artículo
AN - SCOPUS:85153858430
SN - 0360-3199
VL - 48
SP - 37500
EP - 37509
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 96
ER -