A DFT study on catalytic epoxidation of ethylene over Ti-doped graphene nanoflake in the presence of NO molecules

被引：11

作者：

Esrafili, Mehdi D. ^{[1
]}

Saeidi, Nasibeh ^{[1
]}

Dinparast, Leila ^{[2
]}

机构：

[1] Univ Maragheh, Dept Chem, Lab Theoret Chem, Maragheh, Iran

[2] Tabriz Univ Med Sci, Biotechnol Res Ctr, Tabriz, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 687卷

关键词：

Ethylene epoxidation; Catalysis; DFT; Doping; Graphene nanoflake; METAL-FREE CATALYST; DENSITY FUNCTIONALS; HYDROGEN STORAGE; GOLD ATOMS; GAS SENSOR; NITROGEN; REDUCTION; STABILITY; CARBON; SIZE;

D O I：

10.1016/j.cplett.2017.09.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

DFT calculations are performed to investigate the catalytic activity of Ti-doped graphene nanoflake (Ti-GNF) in oxidation of ethylene to ethylene oxide by NO molecules. According to our results, this reaction proceeds in three steps. At first, two NO molecules are adsorbed on Ti-GNF in the dimer form and the reaction starts with the dissociation of (NO)(2) into N2O and O-ads species. Next, ethylene is oxidized to ethyleneoxy intermediate by O-ads. Finally, the cyclization of ethyleneoxy results the ethylene oxide as a desirable product. The activation energies suggest that Ti-GNF is an efficient catalyst for the epoxidation of ethylene by NO. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：290 / 296

页数：7

共 64 条

[1] Honeycomb Carbon: A Review of Graphene [J].

Allen, Matthew J. ;

Tung, Vincent C. ;

Kaner, Richard B. .

CHEMICAL REVIEWS, 2010, 110 (01) :132-145

[2]

[Anonymous], STRUCT CHEM IN PRESS

[3]

[Anonymous], ETHYLENE OXIDE ENCY

[4]

[Anonymous], GLOB ETH OXID MARK E

[5]

[Anonymous], CHEM SOC REV

[6] Hydrogen storage in porous graphene with Al decoration [J].

Ao, Zhimin ;

Dou, Shixue ;

Xu, Zhemi ;

Jiang, Quanguo ;

Wang, Guoxiu .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2014, 39 (28) :16244-16251

[7] Modelling the role of size, edge structure and terminations on the electronic properties of graphene nano-flakes [J].

Barnard, Amanda S. ;

Snook, Ian K. .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2011, 19 (05)

[8] Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage [J].

Bonaccorso, Francesco ;

Colombo, Luigi ;

Yu, Guihua ;

Stoller, Meryl ;

Tozzini, Valentina ;

Ferrari, Andrea C. ;

Ruoff, Rodney S. ;

Pellegrini, Vittorio .

SCIENCE, 2015, 347 (6217)

[9] Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene [J].

Butler, Sheneve Z. ;

Hollen, Shawna M. ;

Cao, Linyou ;

Cui, Yi ;

Gupta, Jay A. ;

Gutierrez, Humberto R. ;

Heinz, Tony F. ;

Hong, Seung Sae ;

Huang, Jiaxing ;

Ismach, Ariel F. ;

Johnston-Halperin, Ezekiel ;

Kuno, Masaru ;

Plashnitsa, Vladimir V. ;

Robinson, Richard D. ;

Ruoff, Rodney S. ;

Salahuddin, Sayeef ;

Shan, Jie ;

Shi, Li ;

Spencer, Michael G. ;

Terrones, Mauricio ;

Windl, Wolfgang ;

Goldberger, Joshua E. .

ACS NANO, 2013, 7 (04) :2898-2926

[10] THE SELECTIVE EPOXIDATION OF ETHYLENE CATALYZED BY AG(111) - A COMPARISON WITH AG(110) [J].

CAMPBELL, CT .

JOURNAL OF CATALYSIS, 1985, 94 (02) :436-444

← 1 2 3 4 5 6 7 →