Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes

Topics in Catalysis

Volumn 58, Issue 1, 2015, Pages 46-56

  Keith, John A ^a,b   Muñoz García, Ana B ^c   Lessio, Martina ^d   Carter, Emily A ^a,d  

^a Princeton University   (United States)

^b University of Pittsburgh   (United States)

^c UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^d PRINCETON UNIVERSITY   (United States)

Author keywords

Carbon dioxide reduction; Density functional theory calculations; Gallium phosphide photoelectrodes

Indexed keywords

BINDING ENERGY; CARBON DIOXIDE; GALLIUM PHOSPHIDE; III-V SEMICONDUCTORS; POLLUTION CONTROL; REDUCTION; SEMICONDUCTOR INSULATOR BOUNDARIES; VAN DER WAALS FORCES;

CARBON DIOXIDE REDUCTION; FARADAIC EFFICIENCIES; IMPLICIT SOLVATIONS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; PERIODIC BOUNDARY CONDITIONS; PHOTO-ELECTRODES; SEMICONDUCTOR ELECTRODE; VAN DER WAALS INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84937831609     PISSN: 10225528     EISSN: 15729028     Source Type: Journal    
DOI: 10.1007/s11244-014-0341-1     Document Type: Article

References (46)

1. Olah GA, Prakash GKS, Goeppert A (2011) J Am Chem Soc 133:12881-12898
2. Olah GA, Goeppert A, Prakash GKS (2006) Beyond Oil and Gas: The Methanol Economy, 1st edn. Wiley-VCH, Weinheim
3. Hori Y (2008) In: Vayenas CG, White RE, Gamboa-Aldeco ME (eds) Modern Aspects of Electrochemistry. Springer, New York, pp 89-189
4. Liao P, Carter EA (2013) Chem Soc Rev 42:2401-2422
5. Benson EE, Kubiak CP, Sathrum AJ, Smieja JM (2009) Chem Soc Rev 38:89-99
6. Barton EE, Rampulla DM, Bocarsly AB (2008) J Am Chem Soc 130:6342-6344
7. Barton Cole E, Lakkaraju PS, Rampulla DM et al (2010) J Am Chem Soc 132:11539-11551
8. Keith JA, Carter EA (2012) J Am Chem Soc 134:7580-7583
9. Keith JA, Carter EA (2013) Chem Sci 4:1490-1496
10. Muñoz-García AB, Carter EA (2012) J Am Chem Soc 134:13600-13603
11. Morris AJ, McGibbon RT, Bocarsly AB (2011) ChemSusChem 4:191-196
12. Bocarsly AB, Gibson QD, Morris AJ et al (2012) ACS Catal 2:1684-1692
13. Ertem MZ, Konezny SJ, Araujo CM, Batista VS (2013) J Phys Chem Lett 4:745-748
14. Lim C-H, Holder AM, Musgrave CB (2012) J Am Chem Soc 135:142-154
15. Tossell JA (2011) Comput Theor Chem 977:123-127
16. Tompkins PC, Schmidt CLA (1942) J Biol Chem 143:643-653
17. Blöchl PE (1994) Phys Rev B 50:17953-17979
18. Hohenberg P, Kohn W (1964) Phys Rev 136:B864
19. Kohn W, Sham LJ (1965) Phys Rev 140:A1133
20. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
21. Kresse G, Hafner J (1993) Phys Rev B 47:558-561
22. Kresse G, Furthmüller J (1996) Phys Rev B 54:11169-11186
23. Kresse G, Furthmüller J (1996) Comp Mat Sci 6:15-50
24. Madelung O (1991) Semiconductors: Group IV Elements and III-V Compounds. Springer, Berlin
25. Monkhorst HJ, Pack JD (1976) Phys Rev B 13:5188-5192
26. Gordon MS, Schmidt MW (2005) In: Dykstra C, Frenking G, Kim K, Scuseria G (eds) Theory and Applications of Computational Chemistry: The First Forty Years, 1st edn. Elsevier Science, Amsterdam, pp 1167-1189
27. Schmidt MW, Baldridge KK, Boatz JA et al (1993) J Comput Chem 14:1347-1363
28. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785-789
29. Becke AD (1988) Phys Rev A 38:3098-3100
30. Feller D (1996) J Comput Chem 17:1571-1586
31. Schuchardt KL, Didier BT, Elsethagen T et al (2007) J Chem Inf Model 47:1045-1052
32. Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213-222
33. Francl MM, Pietro WJ, Hehre WJ et al (1982) J Chem Phys 77:3654-3665
34. Bergner A, Dolg M, Küchle W et al (1993) Mol Phys 80:1431-1441
35. Cramer CJ (2004) Essentials of Computational Chemistry: Theories and Models, 2nd edn. John Wiley & Sons Inc, Hoboken, NJ
36. Peterson KA (2003) J Chem Phys 119:11099-11112
37. Dunning TH (1989) J Chem Phys 90:1007-1023
38. Grimme S (2006) J Comput Chem 27:1787-1799
39. Barone V, Cossi M (1998) J Phys Chem A 102:1995-2001
40. Tomasi J, Persico M (1994) Chem Rev 94:2027-2094
41. Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999-3094
42. Keith JA, Carter EA (2012) J Chem Theory Comput 8:3187-3206
43. Jeon S, Kim H, Goddard WA, Atwater HA (2012) J Phys Chem C 116:17604-17612
44. Kelly CP, Cramer CJ, Truhlar DG (2006) J Phys Chem B 110:16066-16081
45. Tissandier MD, Cowen KA, Feng WY et al (1998) J Phys Chem A 102:7787-7794
46. Bader RFW (1994) Atoms in Molecules: A Quantum Theory. Oxford University Press, New York