Dr Fernando Salazar Posadas

@article{https://doi.org/10.1002/er.7754,

title = {Sodium effects on the electronic and structural properties of porous silicon for energy storage},

author = {Israel Gonz\'{a}lez and Jorge Pilo and Alejandro Trejo and \'{A}lvaro Miranda and Fernando Salazar and Roc\'{i}o Nava and Miguel Cruz-Irisson},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/er.7754},

doi = {https://doi.org/10.1002/er.7754},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Energy Research},

volume = {46},

number = {7},

pages = {8760-8780},

abstract = {Summary Porous silicon is a promising anode material in Na-ion batteries, however, there are still no theoretical studies describing the Na storage mechanism within this material. In this work, we present a density functional theory study on the effects of interstitial and substitutional Na atoms on the electronic and structural properties of hydrogen-passivated porous silicon (pSiH). The results show that the substitutional Na reduces the band gap, while the interstitial Na induces metallic properties on the pSiH. The diffusion analysis by the nudged elastic band scheme, reveals that the interstitial Na atoms migrate from the silicon lattice to the pore surface, while the pSiH energy barrier decreases by 20.42% relative to the bulk silicon energy barrier value. Finally, the hydrogenated surface proves to be beneficial for both Na adsorption and diffusion. These results could be important for understanding the storage and diffusion mechanism of Na on pSiH .},

keywords = {DFT, Na-batteries, NEB, porous silicon},

pubstate = {published},

tppubtype = {article}

}

@article{GONZALEZ202026321,

title = {Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage},

author = {Israel Gonz\'{a}lez and Francisco De Santiago and Luc\'{i}a G. Arellano and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319920318784},

doi = {https://doi.org/10.1016/j.ijhydene.2020.05.097},

issn = {0360-3199},

year  = {2020},

date = {2020-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {45},

number = {49},

pages = {26321-26333},

abstract = {There is experimental evidence suggesting that metal adatoms enhance the physisorption of hydrogen molecules in porous silicon. However, theoretical reports about the physical properties for this material to be suitable for hydrogen storage are scarce. Thus, in this work we employ Density Functional Theory to study the effects of decoration with metals on the hydrogen-adsorption properties on hydrogen-passivated porous silicon. The results indicate that lithium and palladium decorating atoms are strongly bonded to the porous silicon\textemdashpreventing the adverse effects of clusterization\textemdashwhile beryllium is not. Lithium and palladium exhibit physisorption capacity up to 5 and 4 hydrogen molecules per adatom, respectively. In contrast, adsorption of hydrogen molecules in beryllium is too weak as the adatom is not chemisorbed on the surface of the pore. The hydrogen passivation of the pore surface proves to be beneficial for a strong chemisorption of the decorating atoms.},

note = {Progress in Hydrogen Production and Utilization},

keywords = {Beryllium, DFT, Hydrogen storage, Lithium, Palladium, porous silicon},

pubstate = {published},

tppubtype = {article}

}