Activity and selectivity trends in synthesis gas conversion to higher alcohols

Topics in Catalysis

Volumn 57, Issue 1-4, 2014, Pages 135-142

  Medford, Andrew J ^a,b   Lausche, Adam C ^b   Abild Pedersen, Frank ^b   Temel, Burcin ^c   Schjødt, Niels C ^c   Nørskov, Jens K ^a,b   Studt, Felix ^b  

^a Stanford University   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c HALDOR TOPSØE A S   (Denmark)

Author keywords

Density functional theory; Higher alcohols; Micro kinetic modeling; Synthesis gas conversion

Indexed keywords

C-O COUPLINGS; CHEMICAL PROCESS; ETHANOL FORMATION; GAIN INSIGHT; GAS CONVERSION; HIGHER ALCOHOLS; KINETIC MODELING; SELECTIVE CATALYSTS;

CATALYSTS; DENSITY FUNCTIONAL THEORY; ETHANOL; INDUSTRIAL RESEARCH; KINETIC PARAMETERS; SYNTHESIS GAS; TRANSITION METALS;

KINETIC THEORY;

EID: 84893639455     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-013-0169-0     Document Type: Article

References (48)

1. Spath PL, Dayton DC (2003) Preliminary screening - technical and economic assessment of synthesis gas to fuels and chemicals with emphasis on the potential for biomass-derived syngas; NREL/TP-510-34929. Golden, National Renewable Energy Laboratory
2. Spivey JJ, Egbebi A (2007) Heterogeneous catalytic synthesis of ethanol from biomass-derived syngas. Chem Soc Rev 36:1514-1528
3. Subramani V, Gangwal SK (2008) A review of recent literature to search for an efficient catalytic process for the conversion of syngas to ethanol. Energy Fuels 22:814-839
4. Surisetty VR, Dalai AK, Kozinski J (2011) Alcohols as alternative fuels: an overview. Appl Catal A 404:1-11
5. Nunan JG, Bogdan CE, Klier K, Smith KJ, Young C-W, Herman RG (1989) Higher alcohol and oxygenate synthesis over cesium-doped Cu/ZnO catalysts. J Catal 116:195-221
6. Xu M, Iglesia E (1999) Carbon-carbon bond formation pathways in CO hydrogenation to higher alcohols. J Catal 188:125-131
7. Gupta M, Smith ML, Spivey JJ (2011) Heterogeneous catalytic conversion of dry syngas to ethanol and higher alcohols on Cu-based catalysts. ACS Catal 1:641-656
8. 2. Appl Catal A 105:159-184
9. 3. J Chem Soc, Chem Commun 566-567
10. Bhasin MM, Bartley WJ, Ellgen PC, Wilson TP (1978) Synthesis gas conversion over supported rhodium and rhodium-iron catalysts. J Catal 54:120-128
11. Courty P, Durand D, Freund E, Sugier A (1982) C1-C6 alcohols from synthesis gas on copper-cobalt catalysts. J Mol Catal 17:241-254
12. 2/CO ratio, space velocity, and pressure on ethanol selectivity from syngas. J Catal 262:204-209
13. Murchison CB, Conway MM, Stevens RR, Quarderer GJ (1988) Mixed alcohols from syngas over moly catalysts. In: Ternan M (ed) Proceedings of the 9th international congress of catalysis; Phillips. Chemical Institute of Canada, Ottawa, pp 626-633
14. Woo HC, Park KY, Kim YG, Nam IS, Chung JS, Lee JS (1991) Mixed alcohol synthesis from carbon monoxide and dihydrogen over potassium promoted molybdenum carbide catalysts. Appl Catal 75:267-280
15. Christensen JM, Duchstein LDL, Wagner JB, Jensen PA, Temel B, Jensen AD (2012) Catalytic conversion of syngas into higher alcohols over carbide catalysts. Ind Eng Chem Res 51:4161-4172
16. 2 catalysts: a combined experimental and theoretical modeling study. J Catal 271:325-342
17. Choi Y, Liu P (2009) Mechanism of ethanol synthesis from syngas on Rh(111). J Am Chem Soc 131:13054-13061
18. Ferrin P, Simonetti D, Kandoi S, Kunkes E, Dumesic J, Nørskov J, Mavrikakis M (2009) Modeling ethanol decomposition on transition metals: a combined application of scaling and Brønsted-Evans-Polanyi relations. J Am Chem Soc 131:5809-5815
19. The Dacapo plane wave/pseudopotential code is available as opensource software at http://wiki.fysik.dtu.dk/dacapo
20. Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59:7413-7421
21. Lausche AC, Medford AJ, Khan TS, Xu Y, Bligaard T, Abild-Pedersen F, Nørskov JK, Studt F (2013) On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. J Catal 307:275-282
22. Studt F, Abild-Pedersen F, Wu Q, Jensen AD, Temel B, Grunwaldt JD, Nørskov JK (2012) CO hydrogenation to methanol on Cu-Ni catalysts: theory and experiment. J Catal 293:51-60
23. Wang S, Temel B, Shen J, Jones G, Grabow LC, Studt F, Bligaard T, Abild-Pedersen F, Christensen CH, Nørskov JK (2011) Universal Brønsted-Evans-Polanyi relations for C-C, C-O, C-N, N-O, N-N, and O-O dissociation reactions. Catal Lett 141:370-373
24. Wang S, Petzold V, Tripkovic V, Kleis J, Howalt JG, Skúlason E, Fernández EM, Hvolbæk B, Jones G, Toftelund A, Falsig H, Björketun M, Studt F, Abild-Pedersen F, Rossmeisl J, Nørskov JK, Bligaard T (2011) Universal transition state scaling relations for (de)hydrogenation over transition metals. Phys Chem Chem Phys 13:20760-20765
25. Hummelshøj JS, Abild-Pedersen F, Studt F, Bligaard T, Nørskov JK (2012) CatApp: a web application for surface chemistry and heterogeneous catalysis. Angew Chem Int Ed 51:272-274
26. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188-5192
27. 2-induced CO dissociation on nickel surfaces. J Catal 255:6-19
28. 2 and CO hydrogenation. ACS Catal 1:365-384
29. Ojeda M, Li A, Nabar R, Nilekar AU, Mavrikakis M, Iglesia E (2010) Kinetically relevant steps and H2/D2 isotope effects in Fischer-Tropsch synthesis on Fe and Co catalysts. J Phys Chem 114:19761-19770
30. Ojeda M, Nabar R, Nilekar AU, Ishikawa A, Mavrikakis M, Iglesia E (2010) CO activation pathways and the mechanism of Fischer-Tropsch synthesis. J Catal 272:287-297
31. Nørskov JK, Abild-Pedersen F, Studt F, Bligaard T (2011) Density functional theory in surface science and catalysis. Proc Natl Acad Sci USA 108:937-943
32. 3 industrial catalysts. Science 336:893-897
33. Bligaard T, Nørskov JK, Dahl S, Matthiesen J, Christensen CH, Sehested J (2004) The Brønsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis. J Catal 224:206-217
34. Abild-Pedersen F, Greeley J, Studt F, Rossmeisl J, Munter TR, Moses PG, Skúlason E, Bligaard T, Nørskov JK (2007) Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. Phys Rev Lett 99:016105
35. Jones G, Studt F, Abild-Pedersen F, Nørskov JK, Bligaard T (2011) Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. Chem Eng Sci 66:6318-6323
36. ML/Au(111) Surfaces. J Catal 191:301-317
37. Nørskov JK, Bligaard T, Logadottir A, Bahn S, Hansen LB, Bollinger M, Bengaard H, Hammer B, Sljivancanin Z, Mavrikakis M, Xu Y, Dahl S, Jacobsen CJH (2002) Universality in heterogeneous catalysis. J Catal 209:275-278
38. Michaelides A, Liu ZP, Zhang CJ, Alavi A, King DA, Hu P (2003) Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. J Am Chem Soc 125:3704-3705
39. 14C-labelled reactants. Appl Catal 30:333-338
40. 3 at differential and finite conversions. J Catal 174:111-118
41. 2 catalysts for higher alcohols synthesis from syngas. J Mol Catal A 221:51-58
42. Guczi L, Hoffer T, Zsoldos Z, Zyade S, Maire G, Garin F (1991) Structure and catalytic activity of alumina-supported Pt-Co bimetallic catalysts. chemisorption and catalytic reactions. J Phys Chem 95:802-808
43. 2 supported Pt-Co catalysts. Appl Catal A 393:17-23
44. Jacobsen CJH, Dahl S, Clausen BS, Bahn S, Logadottir A, Nørskov JK (2001) Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts. J Am Chem Soc 123:8404
45. Greeley J, Nørskov JK (2005) A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys. Surf Sci 592:104-111
46. 2 dissociation over Ru(0001). Phys Rev Lett 80:4333-4336
47. Bengaard HS, Nørskov JK, Sehested JS, Clausen BS, Nielsen LP, Molenbroek A, Rostrup-Nielsen JR (2002) Steam reforming and graphite formation on Ni catalysts. J Catal 209:365
48. Tait SL, Dohnálek Z, Campbell CT, Kay BD (2006) n-Alkanes on Pt(111) and on C(0001)/Pt(111): chain length dependence of kinetic desorption parameters. J Chem Phys 125:234308