Study on key step of 1,3-butadiene formation from ethanol on MgO/SiO2

RSC Advances

Volumn 5, Issue 33, 2015, Pages 25959-25966

  Zhang, Minhua ^a,b   Gao, Meixiang ^a,b   Chen, Jianyue ^a,b   Yu, Yingzhe ^a,b  

^a TIANJIN UNIVERSITY   (China)

^b SynBio Research Platform   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACETALDEHYDE; CATALYSTS; CRYSTAL DEFECTS; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ETHANOL; MAGNESIA;

ACETALDEHYDE REACTION; ADSORPTION PROPERTIES; CATALYST SURFACES; DENSITY FUNCTIONAL THEORY METHODS; ETHANOL DEHYDROGENATION; EXPERIMENTAL CHARACTERIZATION; MOLECULAR SIMULATIONS; RESEARCH RESULTS;

SURFACE REACTIONS;

EID: 84943618614     PISSN: None     EISSN: 20462069     Source Type: Journal    
DOI: 10.1039/c4ra17070a     Document Type: Article

References (32)

1. W. White Butadiene production process overview Chem.-Biol. Interact. 2007 166 10 14
2. E. V. Makshina W. Janssens B. F. Sels P. A. Jacobs Catalytic study of the conversion of ethanol into 1,3-butadiene Catal. Today 2012 198 338 344
3. Y. Wang S. J. Liu Butadiene Production from Ethanol J. Bioprocess Eng. Biorefinery 2012 1 33 43
4. K. A. Gray L. S. Zhao M. Emptage Bioethanol Curr. Opin. Chem. Biol. 2006 10 141 146
5. B. Hahn-Hagerdal M. Galbe M. F. Gorwa-Grauslund G. Liden G. Zacchi Bio-ethanol-the fuel of tomorrow from the residues of today Trends Biotechnol. 2006 24 549 556
6. P. Alvira E. Tomas-Pejo M. Ballesteros M. Negro Pretreatment technologies for an efficient bioethanol production process based on enzymatic hydrolysis: a review Bioresour. Technol. 2010 101 4851 5486
7. G. Ezinkwo V. Tretjakov R. Talyshinky Creation of a continuous process for bio-ethanol to butadiene conversion via the use of a process initiator Catal. Commun. 2014 43 207 212
8. V. L. Sushkevich I. I. Ivanova V. V. Ordomsky E. Taarning Design of a Metal-Promoted Oxide Catalyst for the Selective Synthesis of Butadiene from Ethanol ChemSusChem 2014 7 2527 2536
9. H. J. Chae T. W. Kim Y. K. Moon H. K. Kim K. E. Jeong C. U. Kim S. Y. Jeong Butadiene production from bioethanol and acetaldehyde over tantalum oxide-supported ordered mesoporous silica catalysts Appl. Catal., B 2014 150 596 604
10. B. B. Corson H. Jones C. Welling Butadiene from Ethyl Alcohol: Catalysis in the One-and Two-Stop Processes Ind. Eng. Chem. 1950 42 359 373
11. 2 supported catalysts Catal. Commun. 2014 49 25 28
12. E. V. Makshina M. Dusselier W. Janssens J. Degrève P. A. Jacobs B. F. Sels Review of old chemistry and new catalytic advances in the on-purpose synthesis of butadiene Chem. Soc. Rev. 2014 43 7917 7953
13. S. V. Lebedev Y. A. Gorin S. N. Khutoretzkaya The mechanism of the catalytic conversion of alcohols into biethylene hydrocarbons Syntet Kauchuk 1935 4 8 27
14. H. E. Jones E. E. Stahly B. B. Corson Butadiene from Ethyl Alcohol. Catalysis in the One- and Two-Stop Processes J. Am. Chem. Soc. 1949 71 1822
15. M. X. Gao Z. Z. Liu M. H. Zhang L. Tong Study on the Mechanism of Butadiene Formation from Ethanol Catal. Lett. 2014 144 2071 2079
16. 2 catalyst Modern Chemical Industry 2012 32 39 42
17. M. M. Branda A. H. Rodríguez P. G. Belelli Ethanol adsorption on MgO surface with and without defects from a theoretical point of view Surf. Sci. 2009 603 1093 1098
18. B. Delley An all-electron numerical method for solving the local density functional for polyatomic molecules J. Chem. Phys. 1990 92 508 517
19. B. Delley From molecules to solids with the DMol3 approach J. Chem. Phys. 2000 113 7756 7764
20. H. J. Monkhorst J. D. Pack Special points for Brillouin-zone integrations Phys. Rev. B: Condens. Matter Mater. Phys. 1976 13 5188
21. B. Delley Hardness conserving semilocal pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2002 66 155125
22. J. P. Perdew K. Burke M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 1996 77 3865
23. S. Coluccia A. Barton A. J. Tench Reactivity of low-coordination sites on the surface of magnesium oxide J. Chem. Soc., Faraday Trans. 1 1981 77 2203 2207
24. S. Coluccia A. J. Tench R. L. Segall Surface structure and surface states in magnesium oxide powders J. Chem. Soc., Faraday Trans. 1 1979 75 1769 1779
25. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2005 72 165410
26. 2 films on Mo (112) Phys. Rev. B: Condens. Matter Mater. Phys. 2004 69 161307
27. A. Pelmenschikov H. Strandh L. G. Pettersson Lattice resistance to hydrolysis of Si-O-Si bonds of silicate minerals: ab initio calculations of a single water attack onto the (001) and (111) beta-cristobalite surfaces J. Phys. Chem. B 2000 104 5779 5783
28. S. Iarlori D. Ceresoli M. Bernasconi Dehydroxylation and silanization of the surfaces of β-cristobalite silica: an ab initio simulation J. Phys. Chem. B 2001 105 8007 8013
29. K. Refson R. A. Wogelius D. G. Fraser M. C. Payne M. H. Lee V. Milman Water chemisorption and reconstruction of the MgO surface Phys. Rev. B: Condens. Matter Mater. Phys. 1995 52 10823
30. 2S on MgO(100), Ni/MgO(100), and ZnO(0001) surface: a first-principles density functional study J. Phys. Chem. B 2000 104 3630 3638
31. R. W. G. Wyckoff and R. Wyckoff, Crystal Structures, Interscience publishers, New York, 1963, p.102
32. M. M. Branda R. M. Ferullo P. G. Belelli N. J. Castellani Methanol Adsorption on Magnesium Oxide Surface with Defects: A DFT Study Surf. Sci. 2003 527 89 99