@article{CID202241310,

title = {Enhanced reversible hydrogen storage performance of light metal-decorated boron-doped siligene: A DFT study},

author = {Brandom Jhoseph Cid and Akari Narayama Sosa and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Fernando Salazar and Arturo I. Mtz-Enriquez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319922012332},

doi = {https://doi.org/10.1016/j.ijhydene.2022.03.153},

issn = {0360-3199},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {47},

number = {97},

pages = {41310-41319},

abstract = {The use of nanomaterials for hydrogen storage could play a very important role in the large-scale utilization of hydrogen as an energy source. However, nowadays several potential hydrogen storage nanomaterials do not have a large gravimetric density and stability at room temperature. In this work, we have investigated the hydrogen storage performances of Na-, K- and Ca-decorated B-doped siligene monolayer (BSiGeML) using density functional theory calculations. The results show that boron doping improves the interaction between the metal adatom and the siligene monolayer (SiGeML). The K- and Ca-decorated BSiGeMLs can bind up to seven H2 molecules per metal adatom, whereas Na-decorated BSiGeML only adsorb four H2 molecules per adsorption site. The effect of temperature and pressure on the hydrogen storage capacity of BSiGeMLs was also evaluated. At room temperature, all the H2 molecules adsorbed on Na-, and Ca-decorated BSiGeML are stable at mild pressure. The metal decoration of both sides of BSiGeML may lead to hydrogen gravimetric densities exceeding the target of 5.5 wt% proposed by DOE for the year 2025. K- and Ca-decorated BSiGeML could be efficient hydrogen molecular storage media compared to undoped SiGeML and other 2D pristine materials.},

note = {Future Energy \& Materials},

keywords = {2D materials, Doping, Energy storage, Hydrogen storage, Siligene},

pubstate = {published},

tppubtype = {article}

}

@article{CID2021129743,

title = {Hydrogen storage on metal decorated pristine siligene and metal decorated boron-doped siligene},

author = {Brandom Jhoseph Cid and Akari Narayama Sosa and \'{A}lvaro Miranda and Luis A. P\'{e}rez and Fernando Salazar and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X21004390},

doi = {https://doi.org/10.1016/j.matlet.2021.129743},

issn = {0167-577X},

year  = {2021},

date = {2021-01-01},

journal = {Materials Letters},

volume = {293},

pages = {129743},

abstract = {In this work, two schemes were studied to improve hydrogen storage on metal decorated two-dimensional siligene (SiGe). In the first one, Li-, Sc- and Ti atoms are adsorbed on pristine siligene monolayer (SiGeML), while in the second scheme Li-, Sc- and Ti atoms decorated B-doped siligene monolayer (BSiGeML). The results show that boron doping improves the interaction between metal atom and SiGeML. The numerical results indicate that H2 molecules are slightly physisorbed on the Li atom, while they are strongly physisorbed on Sc- and Ti-decorated monolayers. The Sc-decorated BSiGeML and Sc-decorated SiGeML have the highest hydrogen storage capacity, both systems were capable of storing five H2 molecules, whereas Li- and Ti-decorated BSiGeML and Ti-decorated SiGeML can adsorb up to four H2 molecules. SiGeML and BSiGeML decorated with Sc atoms could have potential as efficient hydrogen molecular storage media.},

keywords = {2D materials, Doping, Energy storage, Hydrogen storage, Siligene},

pubstate = {published},

tppubtype = {article}

}