@article{HERNANDEZHERNANDEZ2024136805,

title = {A comparative DFT study of CO and NO capture by copper- and titanium-functionalized SiC and GeC monolayers},

author = {Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and Francisco Santiago and Alma L. Marcos-Viquez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X24009443},

doi = {https://doi.org/10.1016/j.matlet.2024.136805},

issn = {0167-577X},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Materials Letters},

volume = {370},

pages = {136805},

abstract = {In this work, the interactions of NO and CO molecules with silicon carbide (SiC) and germanium carbide (GeC) graphene-like nanosheets, functionalized with titanium and copper atoms, are comparatively studied through density-functional calculations. The results indicate that NO and CO molecules are only slightly adsorbed on the pristine carbide nanosheets. Also, the copper and titanium adatoms are chemisorbed on the monolayers, leading to stable functionalized carbide nanosheets. These adatoms greatly enhance the binding energies of CO and NO. In particular, the titanium-functionalized GeC monolayers display the highest adsorption energies for CO and NO and also the largest changes in their work functions upon molecule adsorption, indicating that they could be useful for trapping or detecting these molecules.},

keywords = {Functionalized two-dimensional materials, Gas sensors, Germanium carbide, Silicon carbide, Toxic gas capture},

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{ARELLANO2021130239,

title = {Hydrogen storage on bidimensional GeC with transition metal adatoms},

author = {Lucia G. Arellano and Francisco De Santiago and \'{A}lvaro Miranda and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and Luis A. P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X21009368},

doi = {https://doi.org/10.1016/j.matlet.2021.130239},

issn = {0167-577X},

year  = {2021},

date = {2021-01-01},

journal = {Materials Letters},

volume = {300},

pages = {130239},

abstract = {A density functional theory study is undertaken to explore H2 physisorption in bidimensional germanium carbide (GeC) decorated with transition metals (Cu, Ag and Au). Adsorption energy results show that the Au and Cu metal atoms are preferentially chemisorbed to a carbon atom, while Ag is adsorbed over a Ge\textendashC bond. Hydrogen molecules are weakly adsorbed to the adatom, and the interaction mainly occurs between the charge density of the H\textendashH bond and the slightly positively charged adatom. The Ag-decorated GeC monolayer possesses the maximum hydrogen storage capacity with seven molecules adsorbed on the adatom. We think this work could encourage theoretical and experimental studies of the GeC monolayer and related two-dimensional materials for green energy development applications.},

keywords = {DFT, Germanium carbide, Green energy, Hydrogen storage, Transition metals, Two-dimensional materials},

pubstate = {published},

tppubtype = {article}

}