TY - JOUR
T1 - Light metal functionalized two-dimensional siligene for high capacity hydrogen storage
T2 - DFT study
AU - Sosa, Akari Narayama
AU - Cid, Brandom Jhoseph
AU - Miranda, Álvaro
AU - Pérez, Luis Antonio
AU - Salazar, Fernando
AU - Trejo, Alejandro
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2020 Hydrogen Energy Publications LLC
PY - 2021/8/18
Y1 - 2021/8/18
N2 - In this work, the hydrogen storage capacities of two-dimensional siligene (2D-SiGe) functionalized with alkali metal (AM) and alkali-earth metal (AEM) atoms were studied using density functional theory calculations. One AM (Li, Na, K) or AEM (Be, Mg, Ca) atom was placed on the 2D-SiGe surface, and several H2 molecules were placed in the vicinity of the adatom. The results demonstrate that the most favorable siligene site for the adsorption of Li, Na, K and Be atoms is the hollow site, while for the Mg and Ca atoms is the down site. The AM atoms are the only ones with considerable binding energies on the SiGe nanosheets. Pristine 2D-SiGe slightly adsorbs one H2 molecule per hollow site and, therefore, it is not suitable for hydrogen storage. In some of the AM- and AEM-decorated 2D-SiGe, several hydrogen molecules can be physisorbed. In particular, the Na-, K- and Ca-functionalized 2D-SiGe can adsorb six hydrogen molecules, whereas Li and Mg atoms adsorbed three hydrogen molecules, and the Be adatom only adsorbed one hydrogen molecule. The complexes formed by hydrogen molecules adsorbed on the analyzed metal decorated 2D-SiGe are energetically stable, indicating that functionalized 2D-SiGe could be an efficient molecular hydrogen storage media.
AB - In this work, the hydrogen storage capacities of two-dimensional siligene (2D-SiGe) functionalized with alkali metal (AM) and alkali-earth metal (AEM) atoms were studied using density functional theory calculations. One AM (Li, Na, K) or AEM (Be, Mg, Ca) atom was placed on the 2D-SiGe surface, and several H2 molecules were placed in the vicinity of the adatom. The results demonstrate that the most favorable siligene site for the adsorption of Li, Na, K and Be atoms is the hollow site, while for the Mg and Ca atoms is the down site. The AM atoms are the only ones with considerable binding energies on the SiGe nanosheets. Pristine 2D-SiGe slightly adsorbs one H2 molecule per hollow site and, therefore, it is not suitable for hydrogen storage. In some of the AM- and AEM-decorated 2D-SiGe, several hydrogen molecules can be physisorbed. In particular, the Na-, K- and Ca-functionalized 2D-SiGe can adsorb six hydrogen molecules, whereas Li and Mg atoms adsorbed three hydrogen molecules, and the Be adatom only adsorbed one hydrogen molecule. The complexes formed by hydrogen molecules adsorbed on the analyzed metal decorated 2D-SiGe are energetically stable, indicating that functionalized 2D-SiGe could be an efficient molecular hydrogen storage media.
KW - 2D materials
KW - Alkali metals
KW - DFT
KW - Hydrogen storage
KW - Renewable energy
KW - Siligene
UR - http://www.scopus.com/inward/record.url?scp=85096161957&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2020.10.175
DO - 10.1016/j.ijhydene.2020.10.175
M3 - Artículo
AN - SCOPUS:85096161957
SN - 0360-3199
VL - 46
SP - 29348
EP - 29360
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 57
ER -