Grand canonical Monte Carlo and molecular dynamics simulations of the structural properties, diffusion and adsorption of hydrogen molecules through poly(benzimidazoles)/nanoparticle oxides composites
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.12.122
Abstract: Abstract Comprehensive structural/molecular simulations have been undertaken to study the poly(benzimidazoles) (PBI) membrane combined with four different nano-oxide materials (ZnO, Al2O3, SiO2 and TiO2) for purification and production of hydrogen from natural gases. Composite membranes… read more here.
Keywords: poly benzimidazoles; structural properties; hydrogen; oxides composites ... See more keywords
Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage material
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2019.01.169
Abstract: Abstract Using the idea of metal functionalized material for H2 storage, 4-tert-butylcalix[4]arene (CA) functionalized with Sc and Ti atoms are explored. The first principles density functional theory (DFT) with M06 functional and 6-311G(d,p) basis set… read more here.
Keywords: tert butylcalix; hydrogen; butylcalix arene; hydrogen storage ... See more keywords
Confinement-Induced Catalytic Dissociation of Hydrogen Molecules in a Scanning Tunneling Microscope.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c00005
Abstract: The catalytic scission of single chemical bonds has been induced by the nanoscale confinement in a scanning tunneling microscope (STM) junction. Individual hydrogen molecules sandwiched between the STM tip and a copper substrate can be… read more here.
Keywords: tunneling microscope; confinement; scanning tunneling; hydrogen molecules ... See more keywords
Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study.
Sign Up to like & getrecommendations! Published in 2020 at "Dalton transactions"
DOI: 10.1039/d0dt03411h
Abstract: Splitting of molecular hydrogen (H2) into bridging and terminal hydrides is a common step in transition metal chemistry. Herein, we propose a novel organometallic platform for cleavage of multiple H2 molecules, which combines metal centers… read more here.
Keywords: hydrogen; splitting multiple; metal; diniobium ... See more keywords