Computational evaluation of superalkali-decorated graphene nanoribbon as advanced hydrogen storage materials
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2021.05.023
Abstract: Abstract In this study, we proposed that homo superalkali NM4 clusters with high tetrahedral geometry, can be applied to develop high-performance hydrogen storage materials. Moreover, their special bonding structures and chemical stability make them ideal… read more here.
Keywords: superalkali; graphene nanoribbon; hydrogen storage; storage ... See more keywords
CO2 Activation Within a Superalkali-Doped Fullerene
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.712960
Abstract: With the aim of finding a suitable synthesizable superalkali species, using the B3LYP/6-31G* density functional level of theory we provide results for the interaction between the buckminsterfullerene C60 and the superalkali Li3F2. We show that… read more here.
Keywords: within superalkali; co2; activation within; co2 activation ... See more keywords
Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.1019166
Abstract: In the advancement of novel materials, chemistry plays a vital role in developing the realm where we survive. Superalkalis are a group of clusters/molecules having lower ionization potentials (IPs) than that of the cesium atom… read more here.
Keywords: superalkali based; based materials; potential applications; design characterization ... See more keywords