国家/地区 Iran（15）
关键词 DFT（15）
出版物 APPLIED SURFACE SCIENCE（15）
出版时间 2019（4） 2015（3） 2016（2） 2018（2） 2021（2）
机构 UNIV MARAGHE.（6） ISLAMIC AZAD.（4）
作者 ESRAFILI MD（7） GANJI MD（2） MOUSAVIAN P（2） NEMATOLLAHI .（2）

A comparative investigation of penta-graphene and Pt single atom@pentagraphene in H-2 and O-2 detection: DFT study with assessment of the van der Waals density functionals

APPLIED SURFACE SCIENCE

HABIBPOUR R, AHMADI A, FAGHIHNASIRI M, AMANI P

Si-coordinated nitrogen doped graphene: A robust and highly active catalyst for NO plus CO reaction

APPLIED SURFACE SCIENCE

ESRAFILI MD, VATANZADEH M

Theoretical insight into the role of pyridinic nitrogen on the catalytic activity of boron-doped graphene towards oxygen reduction reaction

APPLIED SURFACE SCIENCE

LARIJANI HT, KHORSHIDIAN M

Theoretical studies on the mechanical and electronic properties of 2D and 3D structures of Beryllium-Oxide graphene and graphene nanobud

APPLIED SURFACE SCIENCE

MASHHADZADEH AH, AHANGARI MG, DADRASI A, FATHALIAN M

Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study

APPLIED SURFACE SCIENCE

ESRAFILI MD, NEJADEBRAHIMI B

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

APPLIED SURFACE SCIENCE

ESRAFILI MD, MOUSAVIAN P

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

Adsorption of various types of amino acids on the graphene and boron-nitride nano-sheet, a DFT-D3 study

APPLIED SURFACE SCIENCE

ZHIANI R

Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction

APPLIED SURFACE SCIENCE

ESRAFILI MD, SHARIFI F, NEMATOLLAHI P

comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts

APPLIED SURFACE SCIENCE

ESRAFILI MD, NEMATOLLAHI P, ABDOLLAHPOUR H