Collective descriptors for the adsorption of sugar alcohols on Pt and Pd(111)

Journal of Physical Chemistry C

Volumn 118, Issue 31, 2014, Pages 17531-17537

  García Muelas, Rodrigo ^a   López, Núria ^a  

^a INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; MOLECULES; PLATINUM; POLYOLS; VAN DER WAALS FORCES;

ADDITIVE FUNCTION; ADSORPTION ENERGIES; COMPARISON WITH EXPERIMENTS; INTRAMOLECULAR INTERACTIONS; MULTI-FUNCTIONALIZED; PERIODIC DENSITY FUNCTIONAL THEORY; RENEWABLE SOURCES; THERMODYNAMIC RELATIONSHIPS;

ADSORPTION;

EID: 84905842998     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp502819s     Document Type: Article

References (36)

1. Ragauskas, A. J.; Williams, C. K.; Davison, B. H.; Britovsek, G.; Cairney, J.; Eckert, C. A.; Frederick, W. J.; Hallett, J. P.; Leak, D. J.; Liotta, C. L. The path forward for biofuels and biomaterials Science 2006, 311, 484-489
2. Dapsens, P. Y.; Mondelli, C.; Pérez-Ramírez, J. Biobased chemicals from conception toward industrial reality: Lessons learned and to be learned ACS Catal. 2012, 2, 1487-1499
3. Ruppert, A. M.; Weinberg, K.; Palkovits, R. Hydrogenolysis goes bio: From carbohydrates and sugar alcohols to platform chemicals Angew. Chem., Int. Ed. 2012, 51, 2564-2601
4. Bozell, J. J.; Petersen, G. R. Technology development for the production of biobased products from biorefinery carbohydrates-The US Department of Energy's "top 10" revisited Green Chem. 2010, 12, 539-554
5. Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics; Wiley-VCH: Weinheim, Germany, 2003.
6. Nørskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christensen, C. H. Towards the computational design of solid catalysts Nat. Chem. 2009, 1, 37-46
7. Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T. R.; Moses, P. G.; Skulason, E.; Bligaard, T.; Nørskov, J. K. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces Phys. Rev. Lett. 2007, 99, 016105
8. Salciccioli, M.; Chen, Y.; Vlachos, D. G. Density functional theory-derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: Adsorption of open-ring alcohol and polyol dehydrogenation intermediates on Pt-based metals J. Phys. Chem. C 2010, 114, 20155-20166
9. Calle-Vallejo, F.; Martínez, J. I.; García-Lastra, J. M.; Rossmeisl, J.; Koper, M. T. M. Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces Phys. Rev. Lett. 2012, 108, 116103
10. Shustorovich, E. Chemisorption phenomena: Analytic modeling based on perturbation theory and bond-order conservation Surf. Sci. Rep. 1986, 6, 1-63
11. Liu, B.; Greeley, J. Decomposition pathways of glycerol via C-H, O-H, and C-C bond scission on Pt(111): A density functional theory study J. Phys. Chem. C 2011, 115, 19702-19709
12. Liu, B.; Greeley, J. Density functional theory study of selectivity considerations for C-C versus C-O bond scission in glycerol decomposition on Pt(111) Top. Catal. 2012, 55, 280-289
13. Liu, B.; Greeley, J. A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces Phys. Chem. Chem. Phys. 2013, 15, 6475-6485
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
15. Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648
16. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6, 15-50
17. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169
18. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865
19. Methfessel, M.; Paxton, A. T. High-precision sampling for Brillouin-zone integration in metals Phys. Rev. B 1989, 40, 3616
20. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13, 5188-5192
21. Makov, G.; Payne, M. C. Periodic boundary conditions in ab initio calculations Phys. Rev. B 1995, 51, 4014-4022
22. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799
23. Bučko, T.; Hafner, J.; Lebègue, S.; ángyán, J. G. Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections J. Phys. Chem. A 2010, 114, 11814-11824
24. Ruiz, V. G.; Liu, W.; Zojer, E.; Scheffler, M.; Tkatchenko, A. Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems Phys. Rev. Lett. 2012, 108, 146103
25. Lopes Jesus, A. J.; Tomé, L. I. N.; Rosado, M. T. S.; Leitão, M. L. P.; Redinha, J. S. Conformational study of erythritol and threitol in the gas state by density functional theory calculations Carbohydr. Res. 2005, 340, 283-291
26. Greeley, J.; Mavrikakis, M. Competitive paths for methanol decomposition on Pt(111) J. Am. Chem. Soc. 2004, 126, 3910-3919
27. Sexton, B. A.; Hughes, A. E. A comparison of weak molecular adsorption of organic molecules on clean copper and platinum surfaces Surf. Sci. 1984, 140, 227-248
28. Alcalá, R.; Mavrikakis, M.; Dumesic, J. A. DFT studies for cleavage of C-C and C-O bonds in surface species derived from ethanol on Pt(111) J. Catal. 2003, 218, 178-190
29. Li, M.; Guo, W.; Jiang, R.; Zhao, L.; Shan, H. Decomposition of ethanol on Pd(111): A density functional theory study Langmuir 2010, 26, 1879-1888
30. Chen, Y.; Salciccioli, M.; Vlachos, D. G. An efficient reaction pathway search method applied to the decomposition of glycerol on platinum J. Phys. Chem. C 2011, 115, 18707-18720
31. Coll, D.; Delbecq, F.; Aray, Y.; Sautet, P. Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles Phys. Chem. Chem. Phys. 2011, 13, 1448-1456
32. Rendulic, K. D.; Sexton, B. A. Adsorption and dehydrogenation of alcohols and ethers on platinum(111) J. Catal. 1982, 78, 126-135
33. 2 production: Correlating reactivity of ethylene glycol and ethanol on Pt(111) and Ni/Pt(111) with surface d-band center J. Phys. Chem. B 2006, 110, 1686-1694
34. Davis, J. L.; Barteau, M. A. Decarbonylation and decomposition pathways of alcohol's on Pd(111) Surf. Sci. 1987, 187, 387-406
35. Griffin, M. B.; Jorgensen, E. L.; Medlin, J. W. The adsorption and reaction of ethylene glycol and 1,2-propanediol on Pd(111): A TPD and HREELS study Surf. Sci. 2010, 604, 1558-1564
36. Benson, S. W. Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters; Wiley-Interscience: New York, 1976.