Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage

I González, F De Santiago, LG Arellano… - International Journal of …, 2020 - Elsevier
There is experimental evidence suggesting that metal adatoms enhance the physisorption of
hydrogen molecules in porous silicon. However, theoretical reports about the physical …

Study on the electronic properties and molecule adsorption of W18O49 nanowires as a catalyst support in the cathodes of direct methanol fuel cells

NA Karim, SK Kamarudin, LK Shyuan, Z Yaakob… - Journal of Power …, 2015 - Elsevier
Catalyst supports have been used to increase the catalytic activity of reactions in the
cathode of Direct Methanol Fuel Cells (DMFCs). The properties of tungsten oxide (W 18 O …

Discrete impurity band from surface danging bonds in nitrogen and phosphorus doped SiC nanowires

YJ Li, SL Li, P Gong, YL Li, MS Cao, XY Fang - Physica E: Low-dimensional …, 2018 - Elsevier
The electronic structure and optical properties of the nitrogen and phosphorus doped silicon
carbide nanowires (SiCNWs) are investigated using first-principle calculations based on …

Conductance and dielectric properties of hydrogen and hydroxyl passivated SiCNWs

WD Ma, YL Li, P Gong, YH Jia, XY Fang - Chinese Physics B, 2021 - iopscience.iop.org
Based on the transport theory and the polarization relaxation model, the effects of hydrogen
and hydroxyl passivation on the conductivity and dielectric properties of silicon carbide …

First principles band gap engineering of [1 1 0] oriented 3C-SiC nanowires

JL Cuevas, F De Santiago, J Ramírez, A Trejo… - Computational Materials …, 2018 - Elsevier
Silicon carbide nanowires offer excellent opportunities for technological applications under
harsh environmental conditions, however, the 3C-SiC polytype nanowires, grown along the …

Investigation of photoelectrical properties of α-Si 3 N 4 nanobelts with surface modifications using first-principles calculations

L Xiong, J Dai, Y Song, G Wen, C Qin - Physical Chemistry Chemical …, 2016 - pubs.rsc.org
The structural stability, electronic and optical properties of α-Si3N4 nanobelts orientating
along the different directions with surface H, F and Cl modifications are investigated using …

Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires

A Trejo, JL Cuevas, F Salazar, E Carvajal… - Journal of molecular …, 2013 - Springer
The electronic band structure and electronic density of states of cubic SiC nanowires
(SiCNWs) in the directions [001],[111], and [112] were studied by means of Density …

Electronic properties of fluorinated silicon carbide nanowires

A Miranda, LA Pérez - Computational Materials Science, 2016 - Elsevier
The control and modulation of the electronic properties of silicon carbide nanowires
(SiCNWs) are crucial for the obtention of materials with specific electronic features for the …

A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions

M Ojeda‐Martínez… - … Journal of Quantum …, 2024 - Wiley Online Library
Quantum dots have many potential applications in opto‐electronics, energy storage,
catalysis, and medical diagnostics, silicon carbide quantum dots could be very attractive for …

Surface morphology effects on the mechanical and electronic properties of halogenated porous 3C-SiC: A DFT study

R Bermeo-Campos, K Madrigal-Carrillo… - Applied Surface …, 2023 - Elsevier
Silicon carbide nanostructures have been widely studied due to their potential technological
applications. However, the theoretical characterization, especially the effect of the surface on …