First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten
Sign Up to like & getrecommendations! Published in 2021 at "Crystal Research and Technology"
DOI: 10.1002/crat.202100115
Abstract: Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice… read more here.
Keywords: effect vanadium; principles investigation; hydrogen; investigation effect ... See more keywords
First-Principles Simulations for Morphology and Structural Evolutions of Catalysts in Oxygen Evolution Reaction.
Sign Up to like & getrecommendations! Published in 2019 at "ChemSusChem"
DOI: 10.1002/cssc.201802525
Abstract: Developing a robust catalyst for the oxygen evolution reaction is the major challenge in the field of renewable energy. The difficulty comes from not only the low intrinsic activity, but also the structural uncertainty of… read more here.
Keywords: evolution; oxygen evolution; principles simulations; evolution reaction ... See more keywords
First-Principles Investigation of Charged Germagraphene as a Cathode Material for Dual-Carbon Batteries.
Sign Up to like & getrecommendations! Published in 2022 at "ChemSusChem"
DOI: 10.1002/cssc.202201639
Abstract: As part of the concerted effort for development of energy storage technologies, dual-ion batteries (DIBs) or dual-carbon batteries (DCBs) are attracting interest, owing primarily to their eco-friendly active materials. The use of carbon as the… read more here.
Keywords: carbon batteries; carbon; cathode material; dual carbon ... See more keywords
First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Energy Research"
DOI: 10.1002/er.5746
Abstract: Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We… read more here.
Keywords: behavior nipt; structure; first principles; structure mechanical ... See more keywords
First‐principles investigation of electronic and optical properties of H‐doped FeS2
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Energy Research"
DOI: 10.1002/er.6510
Abstract: Although the FeS2 is a promising electrocatalyst for hydrogen storage, the electronic and optical properties of the hydrogenated FeS2 are unclear. To solve these problems, we apply the first‐principles calculations to study the hydrogenated behavior,… read more here.
Keywords: electronic optical; properties doped; doped fes2; fes2 ... See more keywords
First‐principles Calculations of InS‐based Nanotubes
Sign Up to like & getrecommendations! Published in 2017 at "Israel Journal of Chemistry"
DOI: 10.1002/ijch.201600054
Abstract: We employed first-principles simulations using a hybrid exchange-correlation density functional PBE0 within an LCAO approximation to investigate the properties of InS single layers and nanotubes constructed from its stable orthorhombic and hypothetical hexagonal phases. We… read more here.
Keywords: ins based; chemistry; based nanotubes; principles calculations ... See more keywords
A first‐principles approach for treating wastewaters
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.26501
Abstract: This research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia. The authors thank Mr Xavier Pita, Scientific Illustrator at KAUST, for preparing Figure… read more here.
Keywords: treating wastewaters; chemistry; kaust; approach treating ... See more keywords
A first-principles study of NinPdn (n = 1 − 5) clusters
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3327-7
Abstract: A first-principle investigation of structures and properties of NinPdn (n=1-5) clusters is presented. For this study, the linear combination of Gaussian-type orbitals auxiliary density functional theory (LCGTO-ADFT) method has been employed. In order to determine… read more here.
Keywords: study ninpdn; ninpdn clusters; energy; principles study ... See more keywords
A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-3971-1
Abstract: Na3V2(PO4)3 (NVP) is one of the most promising candidates for use as cathodes in room-temperature sodium ion batteries owing to its high structural stability and rapid Na+ transportation kinetics. The cationic doping of foreign ions… read more here.
Keywords: electrochemical behavior; boron doping; polyanionic boron; na3v2 po4 ... See more keywords
Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04869-z
Abstract: CO, SO, NO, CO2, SO2, and NO2 gas sensing properties of Ti-benzene (C6H6Ti) complex are studied with first principles calculations by analyzing change in structural parameters, electronic properties, and charge transfer. Adsorption of all six… read more here.
Keywords: titanium benzene; complex molecular; benzene complex; oxide molecules ... See more keywords
Electronic and optical properties of superhard C–N materials: a first-principles study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-017-0959-x
Abstract: The geometrical, electronic, and optical properties of 11 superhard C–N structures were investigated using density functional theory. The lattice parameters and energy bandgaps were calculated and compared with theoretical reports in literature. The absorption, reflectivity,… read more here.
Keywords: superhard materials; properties superhard; optical properties; electronic optical ... See more keywords