国家/地区 Iran（18）
关键词 DFT（18）
出版物 APPLIED SURFACE SCI.（2） CHEMICAL PHYSICS LE.（2） CHEMISTRYSELECT（2）
PHYSICA ELOWDIMENSI.（2）
出版时间 2018（18）
机构 UNIV MARAGHE.（9） ISLAMIC AZAD.（5）
作者 ESRAFILI MD（9） BOOCHANI A（3） AHANGARI MG（2） DINPARAST L（2）
ELAHI SM（2） MASHHADZADEH.（2） MOUSAVIAN P（2）

DFT study of Ni, Cu, Cd and Ag heavy metal atom adsorption onto the surface of the zinc-oxide nanotube and zinc-oxide graphene-like structure

MATERIALS CHEMISTRY PHYSICS

MASHHADZADEH AH, FATHALIAN M, AHANGARI MG, SHAHAVI MH

Exploring Reaction Mechanisms for the Reduction of NO Molecules over Al- or Si-Anchored Graphene Oxide: A Metal-Free Approach

CHEMISTRYSELECT

ESRAFILI MD

Thermodynamic stability, half-metallic and optical nature of graphene-like Mn-2 ZrZ (Z = Ge, Si): Ab initio study

INTERNATIONAL JOURNAL OF MODERN PHYSICS B

ANJAMI A, BOOCHANI A, ELAHI SM, AKBARI H

The Vanadium Effect on Electronic and Optical Response of MoS2 Graphene-Like: Using DFT

SILICON

BOOCHANI A, VEISI S

Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O-2 molecule

APPLIED SURFACE SCIENCE

ESRAFILI MD, MOUSAVIAN P

Density functional theory study of adsorption properties of non-carbon, carbon and functionalized graphene surfaces towards the zinc and lead atoms

PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES

MASHHADZADEH AH, AHANGARI MG, SALMANKHANI A, FATALIYAN M

N2O + CO reaction over a single Si or P atom incorporated nitrogen-doped graphene: A comparative DFT study

CHEMICAL PHYSICS LETTERS

ESRAFILI MD

BN co-doped graphene monolayers as promising metal-free catalysts for N2O reduction: A DFT study

CHEMICAL PHYSICS LETTERS

ESRAFILI MD

Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene

JOURNAL OF PHYSICS CHEMISTRY OF SOLIDS

ESRAFILI MD, DINPARAST L

Probing reaction pathways for oxidation of CO by O-2 molecule over P-doped divacancy graphene: A DFT study

APPLIED SURFACE SCIENCE

ESRAFILI MD, MOUSAVIAN P