Material descriptors for photocatalyst/catalyst design
Rational design of high‐performance photocatalysts/catalysts is crucial for sustainable
development. To achieve this goal, a comprehensive understanding and precise description …
development. To achieve this goal, a comprehensive understanding and precise description …
Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes
Graphyne, a lattice of benzene rings connected by acetylene bonds, is one-atom-thick
planar sheet of sp-and sp 2-bonded carbons differing from the hybridization of graphene …
planar sheet of sp-and sp 2-bonded carbons differing from the hybridization of graphene …
First principle study of adsorption of boron-halogenated system on pristine graphyne
To ensure the possibility of using graphyne as a gas sensor, we have studied the adsorption
of boron-halogenated system on pristine graphyne with the help of density functional theory …
of boron-halogenated system on pristine graphyne with the help of density functional theory …
Interaction of nitrogen molecule with pristine and doped graphyne nanotube
In this work the interaction of nitrogen molecule placed inside and outside (2, 2) pristine
graphyne nanotube (PGNT) and doped graphyne nanotube (DGNT; D= Si, Al) have been …
graphyne nanotube (PGNT) and doped graphyne nanotube (DGNT; D= Si, Al) have been …
Nitrogen-doped (6, 0) carbon nanotubes: a comparative DFT study based on surface reactivity descriptors
MD Esrafili - Computational and Theoretical Chemistry, 2013 - Elsevier
A density functional theory study was carried out to investigate the electronic structure
properties of pristine and nitrogen-doped (6, 0) carbon nanotubes (CNTs). We examine the …
properties of pristine and nitrogen-doped (6, 0) carbon nanotubes (CNTs). We examine the …
DFT, QTAIM, and NBO study of adsorption of rare gases into and on the surface of sulfur-doped, single-wall carbon nanotubes
H Tavakol, D Shahabi - The Journal of Physical Chemistry C, 2015 - ACS Publications
In this work, the interactions of S-doped single-wall carbon nanotubes (SCNTs) with rare
gases (RGs) were fully considered using density functional theory (DFT), quantum theory of …
gases (RGs) were fully considered using density functional theory (DFT), quantum theory of …
The nucleophilicity of the oxygen functional groups on carbon materials: a DFT analysis
B Li, DS Su - Chemistry–A European Journal, 2014 - Wiley Online Library
The nucleophilicity of the five different oxygen functional groups (carboxyl, diketone, ketone,
lactone, and quinone) on the graphene are evaluated by DFT calculations. Two different …
lactone, and quinone) on the graphene are evaluated by DFT calculations. Two different …
Surface reactivity for chlorination on chlorinated (5, 5) armchair SWCNT: a computational approach
In the present work, we first attached one chlorine radical and then examined the site
selectivity for the addition of a second chlorine radical on the external surface of (5, 5) …
selectivity for the addition of a second chlorine radical on the external surface of (5, 5) …
The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface …
Density functional theory (DFT) calculations at the B3LYP/6-31G* level are performed to
investigate the adsorption properties and quantum molecular descriptors of H 2 S adsorbed …
investigate the adsorption properties and quantum molecular descriptors of H 2 S adsorbed …
Adsorption of chlorobenzene onto (5, 5) armchair single-walled carbon nanotube and graphene sheet: toxicity versus adsorption strength
Adsorption of the homologues series of chlorobenzenes (CBs) onto the surface of the (5, 5)
armchair single-walled carbon nanotube (SWCNT) and graphene (Graph) sheet has been …
armchair single-walled carbon nanotube (SWCNT) and graphene (Graph) sheet has been …