@article{ROSAS2025137715,

title = {Doped germanene as anchoring material for lithium polysulfides for Li-S batteries: A DFT study},

author = {Sergio L. Rosas and Brandom J. Cid and Jos\'{e} E. Santana and Alma R. Heredia and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X2401855X},

doi = {https://doi.org/10.1016/j.matlet.2024.137715},

issn = {0167-577X},

year  = {2025},

date = {2025-01-01},

urldate = {2025-01-01},

journal = {Materials Letters},

volume = {379},

pages = {137715},

abstract = {Lithium-sulfur batteries face significant challenges due to the dissolution of lithium polysulfides (LiPSs), commonly known as the shuttle effect, which leads to a loss in charge capacity. This study uses density functional theory (DFT) calculations, with van der Waals corrections, to investigate the polysulfide anchoring potential of a boron-doped germanene monolayer (B-2DGe). The results show that the adsorption energies of LiPSs on B-2DGe range from 1.46 to 3.39 eV. Furthermore, all LiPSs on B-2DGe exhibit conductive behavior. These findings suggest that B-2DGe, as a LiPS substrate, reduces the shuttle effect and prevents polysulfide agglomeration at electrodes, improving the performance of Li-S batteries.},

keywords = {2D materials, DFT, Doping, Energy, Germanene, Li-S battery},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO2023,

title = {Hydrogen storage on tin carbide monolayers with transition metal adatoms},

author = {Lucia G. Arellano and Alma L. Marcos-Viquez and Francisco De Santiago and \'{A}lvaro Miranda and Luis A. P\'{e}rez and Jun Nakamura and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319923018621},

doi = {https://doi.org/10.1016/j.ijhydene.2023.04.127},

issn = {0360-3199},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Hydrogen Energy},

abstract = {In this work, we employ Density Functional Theory to study the effects of decoration with transition metal (TM) atoms\textemdashAg, Au, Cu, Sc, Ti and Pd\textemdashon 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.},

keywords = {2D materials, DFT, Hydrogen storage, Tin carbide, Transition metals},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO2023106704,

title = {DFT investigation of metal-decorated silicon carbide nanosheets for the adsorption of NH3},

author = {Lucia G. Arellano and Brandom J. Cid and Jos\'{e} E. Santana and Francisco De Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis A. P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2352492823013958},

doi = {https://doi.org/10.1016/j.mtcomm.2023.106704},

issn = {2352-4928},

year  = {2023},

date = {2023-01-01},

journal = {Materials Today Communications},

volume = {36},

pages = {106704},

abstract = {The threat that ammonia (NH3) poses in various human activity environments drives the necessity of sensors of higher sensitivity. Two-dimensional (2D) materials have attracted attention for this particular purpose, with 2D silicon carbide being one prospect for this application. However, this potential use has been relatively unexplored. In this work, we study the adsorption of NH3 on pristine and metal (Li, Na, Mg, Ca, Ag, Au, Cu, Pd, and Ti) decorated silicon carbide monolayers (2D-SiC) using a first-principles approach based on Density-Functional Theory. Energetic analyses were performed to determine the enhancement or deterioration of the NH3 adsorption capacities of the 2D-SiC. The results show that the Ag- and Au-decorated monolayers are the best candidates for NH3 capturing due to the large adsorption energies found in these systems.},

keywords = {2D materials, Ammonia, DFT, Monolayer, Sensor, Silicon carbide},

pubstate = {published},

tppubtype = {article}

}

@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{SOSA2021130201,

title = {CO and CO2 adsorption performance of transition metal-functionalized germanene},

author = {Akari Narayama Sosa and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Alejandro Trejo and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X21008983},

doi = {https://doi.org/10.1016/j.matlet.2021.130201},

issn = {0167-577X},

year  = {2021},

date = {2021-01-01},

journal = {Materials Letters},

volume = {300},

pages = {130201},

abstract = {In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.},

keywords = {2D materials, Adsorption energy, DFT, Gas sensing, Germanene, Sensors},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO202129261,

title = {Ab initio study of hydrogen storage on metal-decorated GeC monolayers},

author = {Lucia Guadalupe Arellano and Francisco De Santiago and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Fernando Salazar and Alejandro Trejo and Jun Nakamura and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S036031992101555X},

doi = {https://doi.org/10.1016/j.ijhydene.2021.04.135},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {57},

pages = {29261-29271},

abstract = {Bidimensional nanostructures have been proposed as hydrogen-storage systems owing to their large surface-to-volume ratios. Germanium carbide monolayers (GeC-MLs) can offer attractive opportunities for H2 adsorption compared to graphene. However, this possibility has not been explored in detail. In this work, the adsorption of H2 molecules on GeC-MLs decorated with alkali metal (AM) and alkaline earth metal (AEM) adatoms was investigated using the density functional theory. Results showed that the AM adatoms were chemisorbed on the GeC-ML, whereas AEM adatoms were physisorbed. The H2 molecules presented negligible adsorption energies on the weakly adsorbed AEM adatoms. Conversely, the AM adatoms improved the H2 adsorption, possibly due to a large charge transfer from the adatoms to the GeC-ML. The potassium-decorated GeC-ML exhibited the most optimal H2 storage capacity, adsorbing up to six molecules and with a lower possibility of forming metal clusters than the other studied cases. These results may aid in the development of new efficient hydrogen-storage materials.},

note = {HYDROGEN ENERGY SYSTEMS},

keywords = {2D materials, Alkali metals, DFT, Germanium carbide, Hydrogen storage, Renewable energy},

pubstate = {published},

tppubtype = {article}

}

@article{SOSA202129348,

title = {Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study},

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

url = {https://www.sciencedirect.com/science/article/pii/S0360319920340246},

doi = {https://doi.org/10.1016/j.ijhydene.2020.10.175},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {57},

pages = {29348-29360},

abstract = {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.},

note = {HYDROGEN ENERGY SYSTEMS},

keywords = {2D materials, Alkali metals, DFT, Hydrogen storage, Renewable energy, Siligene},

pubstate = {published},

tppubtype = {article}

}

@article{SOSA202120245,

title = {Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation},

author = {Akari Narayama Sosa and Francisco Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319920315329},

doi = {https://doi.org/10.1016/j.ijhydene.2020.04.129},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {38},

pages = {20245-20256},

abstract = {In this work, we have performed density functional theory-based calculations to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H2 molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H2 molecules, whereas the Au and Na atoms adsorbed five and four H2 molecules, respectively. Li and Ag atoms can bind a maximum of three H2 molecules, while Cu-decorated germanene only adsorbed one H2 molecule. Formation energies show that all the studied cases of H2 molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.},

note = {International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019},

keywords = {2D materials, Decoration, Density Functional Theory, Germanene, Hydrogen storage, Renewable energy storage},

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}

}