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）

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