Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27035
Abstract: We present a Gaussian process regression (GPR) scheme with an adaptive regularization scheme applied to the QM7 and QM9 test set, several protonated water clusters and specifically to the problem of atomic hydrogen adsorption on… read more here.
Keywords: adsorption graphene; hydrogen adsorption; graphene sheets; gaussian process ... See more keywords
A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2016.10.065
Abstract: Abstract The molecular hydrogen adsorption was investigated on additional frameworks with earth alkaline metal atoms (Be, Mg and Ca) in 24T ERI zeolite cluster model by means of Density Functional Theory study. HOMO and LUMO… read more here.
Keywords: adsorption; hydrogen; zeolite; eri ... See more keywords
Hydrogen adsorption in the presence of coadsorbed CO on Pd(111)
Sign Up to like & getrecommendations! Published in 2018 at "Electrochemistry Communications"
DOI: 10.1016/j.elecom.2018.06.016
Abstract: Abstract Carbon monoxide is related to many catalytic processes and it is necessary to understand the effects that arise by the influence of this specie in the electronic structure of the material surface. In this… read more here.
Keywords: adsorption; hydrogen; adsorption presence; presence coadsorbed ... See more keywords
Hydrogen adsorption on graphane: An estimate using ab-initio interaction
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2016.12.107
Abstract: Abstract The interaction between hydrogen molecule and graphane, material synthesized when a graphene plane is fully functionalized by hydrogen atoms, is assessable by quantum mechanical ab-initio calculations. Therefore for hydrogen, it is possible to estimate… read more here.
Keywords: hydrogen; adsorption graphane; interaction; graphane ... See more keywords
Interpreting the hydrogen adsorption on organic groups functionalized MOF-5s by statistical physics model
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.01.149
Abstract: Abstract The hydrogen adsorption isotherms at equilibrium on four adsorbents (MOF-5 and three modified MOF-5s named, CH 3 -MOF-5, Br-MOF-5 and Cl-MOF-5) were studied using a monolayer model with four adsorption sites energies. The analytical… read more here.
Keywords: adsorption; mof; statistical physics; physics ... See more keywords
Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2018.11.066
Abstract: Abstract Covalent organic frameworks (COFs), a class of carbon-based polymeric materials have the potential to be used as hydrogen adsorbent. Three dimensional (3D) COFs, due to their low density and high surface area, although have… read more here.
Keywords: hydrogen; hydrogen adsorption; pyridine bridged; covalent organic ... See more keywords
Molecular insight on unusually high specific hydrogen adsorption over silicon carbide
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2019.01.081
Abstract: Abstract Hydrogen adsorption over silicon carbide of different nature was investigated. High specific hydrogen adsorption (up to 15 μmol/m2), nontypical for silicon carbide was obtained for the materials prepared by the template method. A more perfect… read more here.
Keywords: hydrogen; specific hydrogen; adsorption; hydrogen adsorption ... See more keywords
Static and dynamic studies of hydrogen adsorption on nanoporous carbon gels
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2019.05.131
Abstract: Abstract Although hydrogen is considered to be one of the most promising green fuels, its efficient and safe storage and use still raise several technological challenges. Physisorption in porous materials may offer an attractive means… read more here.
Keywords: static dynamic; adsorption; hydrogen adsorption; carbon gels ... See more keywords
Hydrogen adsorption on calcium, potassium, and magnesium-decorations aluminene using density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2020.11.087
Abstract: Abstract A low-cost hydrogen storage with high capacity is still a bottleneck to achieve a hydrogen economy for a sustainable clean fuel cell vehicle. Aluminene has been identified as a potential hydrogen storage material due… read more here.
Keywords: potassium magnesium; adsorption; hydrogen; density ... See more keywords
The effect of surface strain on the CO-poisoned surface of Pt electrode for hydrogen adsorption
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2017.04.004
Abstract: Abstract The impact of mechanical strain is studied at CO-poisoned Pt(1 1 1) surface for hydrogen adsorption. Our experiment first investigates a coupling parameter of interest, ζ H , which quantifies the variation of hydrogen adsorption potential… read more here.
Keywords: adsorption; surface; poisoned surface; strain ... See more keywords
A simulation of hydrogen adsorption/desorption in metal-functionalized BN nanotube
Sign Up to like & getrecommendations! Published in 2020 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2019.122159
Abstract: Abstract Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B–N defects was fully examined by density functional theory (DFT) and molecular dynamics (MD) simulation. According to DFT formalisms, the Ti atom does not form any clusters… read more here.
Keywords: adsorption; hydrogen; adsorption desorption; simulation ... See more keywords