国家/地区 Iran（9）
关键词 DFT（9）
出版物 APPLIED SURFACE SCI.（2） CHEMICAL PHYSICS LE.（2） CHEMISTRYSELECT（2）
出版时间 2018（9）
机构 UNIV MARAGHEH（9）
作者 ESRAFILI MD（9）

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

CHEMISTRYSELECT

ESRAFILI MD

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

APPLIED SURFACE SCIENCE

ESRAFILI MD, MOUSAVIAN P

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

CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion-Corrected DFT Study

CHEMISTRYSELECT

ESRAFILI MD, HEYDARI S

The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

ESRAFILI MD, DINPARAST L

N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study

SURFACE SCIENCE

ESRAFILI MD, VESSALLY E