国家/地区 Iran（8）
关键词 DFT（8）
出版物 JOURNAL OF MOLECULAR GRAPHICS MODELLING（8）
出版时间 2021（2）
机构 UNIV MARAGHE.（4）
作者 ESRAFILI MD（8） SARDROODI JJ（3） DINPARAST L（2） MOUSAVIAN P（2）
SHARIFI F（2）

CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

MOHAMMADIRAD N, ESRAFILI MD, SARDROODI JJ

Electric field assisted activation of CO2 over P-doped graphene: A DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

ESRAFILI MD

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

Catalytic hydrogenation of CO2 over Pt- and Ni-doped graphene: A comparative DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

ESRAFILI MD, SHARIFI F, DINPARAST L

A comparative theoretical study of CO oxidation reaction by O-2 molecule over Al- or Si-decorated graphene oxide

JOURNAL OF MOLECULAR GRAPHICS MODELLING

ESRAFILI MD, SHARIFI F, NEMATOLLAHI P

Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects

JOURNAL OF MOLECULAR GRAPHICS MODELLING

ESRAFILI MD, MOUSAVIAN P

Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

MOUSAVIAN P, ESRAFILI MD, SARDROODI JJ

A mechanistic first-principles study on N-2 reduction reaction catalyzed by Ni-4 supported defective graphene

JOURNAL OF MOLECULAR GRAPHICS MODELLING

SAEIDI N, ESRAFILI MD, SARDROODI JJ