Methanol adsorption and decomposition on ZnO (10 1 ̄ 0) surface: A density functional theory study

Applied Surface Science

Volumn 280, Issue , 2013, Pages 219-224

  Vo, Cong T ^a   Huynh, Lam K ^b   Hung, J Y ^a   Jiang, Jyh Chaing ^a  

^a NATIONAL TAIWAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Taiwan)

^b INTERNATIONAL UNIVERSITY   (Viet Nam)

Author keywords

Adsorption; DFT; Electron density; Methanol; ZnO

Indexed keywords

ADSORPTION; CARRIER CONCENTRATION; CHEMICAL BONDS; ELECTRON DENSITY MEASUREMENT; II-VI SEMICONDUCTORS; METHANOL; PHOTODISSOCIATION; ZINC OXIDE;

ADSORPTION MODES; DENSITY DIFFERENCE; DENSITY FUNCTIONAL THEORY METHODS; DENSITY FUNCTIONAL THEORY STUDIES; METHANOL ADSORPTION; METHANOL DISSOCIATION; METHYL RADICAL; REACTION PATHWAYS;

DENSITY FUNCTIONAL THEORY;

EID: 84879696640     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.04.135     Document Type: Article

References (41)

1. J.R. Wilson, and G. Burgh Energizing our Future: Rational Choices for the 21st Century 2008 Wiley Hoboken, NJ
2. J. Agrell, H. Birgersson, M. Boutonnet, I. Melian-Cabrera, R.M. Navarro, and J.L.G. Fierro Journal of Catalysis 219 2003 389
3. L. Guczi, A. Erdohelyi, M. Behrens, and M. Armbruster Methanol steam reforming Catalysis for Alternative Energy Generation 2012 Springer New York 175-235
4. D.L. Trimm, and Z.I. Onsan Catalysis Reviews-Science and Engineering 43 2001 31 84
5. G.A. Olah, A. Goeppert, and G.K.S. Prakash Beyond Oil and Gas: the Methanol Economy 2006 Wiley-VCH Weinheim
6. P. Singnurkar, I. Bako, H.P. Koch, E. Demirci, A. Winkler, and R. Schennach DFT and RAIRS investigations of methanol on Cu(1 1 0) and on oxygen-modified Cu(1 1 0) Journal of Physical Chemistry C 112 2008 14034 14040
7. J.D. Holladay, Y. Wang, and E. Jones Review of developments in portable hydrogen production using microreactor technology Chemical Reviews 104 2004 4767 4790
8. J. Greeley, and M. Mavrikakis Methanol decomposition on Cu(1 1 1): a DFT study Journal of Catalysis 208 2002 291 300
9. S.K. Desai, M. Neurock, and K. Kourtakis A periodic density functional theory study of the dehydrogenation of methanol over Pt(1 1 1) Journal of Physical Chemistry B 106 2002 2559 2568
10. K.-i. Fukui, K. Motoda, and Y. Iwasawa Selective oxidation of methanol by extra oxygen species on one-dimensional Mo rows of a Mo(1 1 2)-(1 × 2)-O surface Journal of Physical Chemistry B 102 1998 8825 8833
11. R.B. Barros, A.R. Garcia, and L.M. Ilharco Effect of oxygen precoverage on the reactivity of methanol on Ru(0 0 1) surfaces Journal of Physical Chemistry B 108 2004 4831 4839
12. W.-K. Chen, S.-H. Liu, M.-J. Cao, Q.-G. Yan, and C.-H. Lu Adsorption and dissociation of methanol on Au(1 1 1) surface: a first-principles periodic density functional study Journal of Molecular Structure: THEOCHEM 770 2006 87 91
13. Y.-H. Zhou, P.-H. Lv, and G.-C. Wang DFT studies of methanol decomposition on Ni(1 0 0) surface: compared with Ni(1 1 1) surface Journal of Molecular Catalysis A: Chemical 258 2006 203 215
14. 2 (1 1 0) from first principles calculations Journal of Physical Chemistry C 111 2007 10023 10028
15. Y. Xie, F. Dong, S. Heinbuch, J.J. Rocca, and E.R. Bernstein Investigation of the reactions of small neutral iron oxide clusters with methanol Journal of Chemical Physics 130 2009 114306
16. X. Wang, W.-K. Chen, and C.-H. Lu A periodic density functional theory study of the dehydrogenation of methanol over CuCl(1 1 1) surface Applied Surface Science 254 2008 4421 4431
17. 2 surface Journal of Molecular Catalysis A: Chemical 338 2011 44 50
18. A. Wander, and N.M. Harrison The structure of higher defective ZnO(1 0 -1 0) Surface Science 529 2003 L281 L284
19. B. Meyer, and D. Marx Density-functional study of the structure and stability of ZnO surfaces Physical Review Letters B 67 2003 035403
20. A. Wander, and N.M. Harrison An ab initio study of hydrogen adsorption on ZnO(1 0 -1 0) Journal of Physical Chemistry B 105 2001 6191 6193
21. R.G.S. Pala, and H. Metiu Selective promotion of different modes of methanol adsorption via the cation substitutional doping of a ZnO(1 0.1 0) surface Journal of Catalysis 254 2008 325 331
22. A. Haryanto, S. Fernando, N. Murall, and S. Adhikari Current status of hydrogen production techniques by steam reforming of ethanol Energy & Fuels 19 2005 2098 2106
23. O. Dulub, L.A. Boatner, and U. Diebold STM study of the geometric and electronic structure of ZnO(0 0 0 1)-Zn, (0 0 0 -1)-O, (1 0 -1 0), and (1 -2 2 0) surfaces Surface Science 519 2002 201 217
24. U. Diebold, L.V. Koplitz, and O. Dulub Atomic-scale properties of low-index ZnO surfaces Applied Surface Science 237 2004 336 342
25. P. Hoffman, K.M. Schindler, S. Bao, V. Frithzche, D.E. Ricken, A.M. Bradshaw, and D.P. Woodruff Surface Science 273 1992 381
26. J. Hu, W.-P. Guo, X.-R. Shi, B.-R. Li, and J. Wang Copper deposition and growth over ZnO nonpolar (1 0 -1 0) and (1 1 -2 0) surfaces Journal of Physical Chemistry C 113 2009 7227 7235
27. F. Mehmood, J. Greeley, and L.A. Curtiss Density functional studies of methanol decomposition on subnanometer Pd clusters Journal of Physical Chemistry C 113 2009 21789 21796
28. B. Meyer, and D. Marx Density-functional study of Cu atoms, monolayers, films, and coadsorbates on polar ZnO surfaces Physical Review B 69 2004 235420
29. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Physical Review B 54 1996 11169
30. G. Kresse, and J. Furthmüller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computation Materials Science 6 1996 15
31. G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Physical Review B 49 1994 14251
32. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, and Erratum Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Physical Review B 48 1993 4978
33. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Physical Review B 46 1992 6671
34. P.E. Blochl Projector augmented-wave method Physical Review B 50 1994 17953
35. H.J. Monkhorst, and J.D. Pack Physical Review B 13 1976 5188
36. R.A. Olsen, G.J. Kroes, G. Henkelman, A. Arnaldsson, and H. Jo'nsson Comparison of methods for finding saddle points without knowledge of the final states Journal of Chemical Physics 121 2004 9776
37. G. Henkelman, B.P. Uberuaga, and H. Jo'nsson A climbing image nudged elastic band method for finding saddle points and minimum energy paths Journal of Chemical Physics 113 2000 9901
38. G. Henkelman, and H. Jo'nsson Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Journal of Chemical Physics 113 2000 9978
39. D.R. Lide CRC Handbook of Chemistry and Physics 81st ed. 2000 CRC Press Boca Raton, FL 9 36
40. A.W. Grant, J.H. Larsen, C.A. Perez, S. Lehto, M. Schmal, and C.T. Campbell Methanol decomposition on Pt/ZnO(0 0 0 1)-Zn model catalysts Journal of Physical Chemistry B 105 2001 9273 9279
41. K.M. Tawarah, and R.S. Hansen Kinetics and mechanism of methanol decomposition over zinc oxide Journal of Catalysis 87 1984 305 318