Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2021.03.146
Abstract: Abstract In this work we have carried out extensive Density Functional Theory (DFT) and ab-initio Molecular Dynamics (AIMD) simulations to study the structural and electronic properties, thermal stability, and the adsorption/desorption processes of hydrogen H2… read more here.
Keywords: boron phosphide; nanotubes bpnts; lithium functionalized; phosphide nanotubes ... See more keywords
Elastic Properties of Single-Walled Phosphide Nanotubes: Numerical Simulation Study
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano12142360
Abstract: After a large-scale investigation into carbon nanotubes, significant research efforts have been devoted to discovering and synthesizing other nanotubes formed by chemical elements other than carbon. Among them, non-carbon nanotubes based on compounds of the… read more here.
Keywords: phosphide nanotubes; single walled; numerical simulation; phosphide ... See more keywords
Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective
Sign Up to like & getrecommendations! Published in 2022 at "Symmetry"
DOI: 10.3390/sym14050964
Abstract: Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction… read more here.
Keywords: phosphide nanotubes; functional theory; properties boron; boron phosphide ... See more keywords