Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO2 Reduction

Chemistry of Materials

Volumn 28, Issue 16, 2016, Pages 5799-5810

  Senftle, Thomas P ^a   Lessio, Martina ^b   Carter, Emily A ^a,b  

^a Princeton University   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CADMIUM TELLURIDE; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; GALLIUM ALLOYS; PYRIDINE; REACTION INTERMEDIATES; REPAIR; SURFACE RECONSTRUCTION;

CATALYTIC REDUCTION; PHOTOCATALYTIC PROCESS; PHOTOELECTROCHEMICALS; PHOTOEXCITED ELECTRONS; RECONSTRUCTED SURFACES; REDUCTION MECHANISMS; REDUCTION POTENTIAL; SEMI-CONDUCTOR SURFACES;

SURFACE REACTIONS;

EID: 84983472706     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.6b02084     Document Type: Article

References (57)

1. White, J. L.; Baruch, M. F.; Pander, J. E., III; Hu, Y.; Fortmeyer, I. C.; Park, J. E.; Zhang, T.; Liao, K.; Gu, J.; Yan, Y.; Shaw, T. W.; Abelev, E.; Bocarsly, A. B. Light-Driven Heterogeneous Reduction of Carbon Dioxide: Photocatalysts and Photoelectrodes Chem. Rev. 2015, 115, 12888-12935 10.1021/acs.chemrev.5b00370
2. Barton, E. E.; Rampulla, D. M.; Bocarsly, A. B. Selective Solar-Driven Reduction of CO2 to Methanol Using a Catalyzed p-GaP Based Photoelectrochemical Cell J. Am. Chem. Soc. 2008, 130, 6342-6344 10.1021/ja0776327
3. Barton Cole, E.; Lakkaraju, P. S.; Rampulla, D. M.; Morris, A. J.; Abelev, E.; Bocarsly, A. B. Using a One-Electron Shuttle for the Multielectron Reduction of CO2 to Methanol: Kinetic, Mechanistic, and Structural Insights J. Am. Chem. Soc. 2010, 132, 11539-11551 10.1021/ja1023496
4. Jeon, J. H.; Mareeswaran, P. M.; Choi, C. H.; Woo, S. I. Synergism between CdTe semiconductor and pyridine-photoenhanced electrocatalysis for CO2 reduction to formic acid RSC Adv. 2014, 4, 3016-3019 10.1039/C3RA44410D
5. Yuan, J.; Hao, C. Solar-driven photoelectrochemical reduction of carbon dioxide to methanol at CuInS2 thin film photocathode Sol. Energy Mater. Sol. Cells 2013, 108, 170-174 10.1016/j.solmat.2012.09.024
6. Yuan, J.; Zheng, L.; Hao, C. Role of pyridine in photoelectrochemical reduction of CO2 to methanol at a CuInS2 thin film electrode RSC Adv. 2014, 4, 39435-39438 10.1039/C4RA06250G
7. Yuan, J.; Wang, P.; Hao, C.; Yu, G. Photoelectrochemical reduction of carbon dioxide at CuInS2/graphene hybrid thin film electrode Electrochim. Acta 2016, 193, 1-6 10.1016/j.electacta.2016.02.037
8. Tossell, J. A. Calculation of the properties of molecules in the pyridine catalyst system for the photochemical conversion of CO2 to methanol Comput. Theor. Chem. 2011, 977, 123-127 10.1016/j.comptc.2011.09.012
9. Keith, J. A.; Carter, E. A. Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2 J. Am. Chem. Soc. 2012, 134, 7580-7583 10.1021/ja300128e
10. Keith, J.; Muñoz-García, A.; Lessio, M.; Carter, E. Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes Top. Catal. 2015, 58, 46-56 10.1007/s11244-014-0341-1
11. Keith, J. A.; Carter, E. A. Electrochemical reactivities of pyridinium in solution: consequences for CO2 reduction mechanisms Chem. Sci. 2013, 4, 1490-1496 10.1039/c3sc22296a
12. Muñoz-García, A. B.; Carter, E. A. Non-innocent Dissociation of H2O on GaP(110): Implications for Electrochemical Reduction of CO2 J. Am. Chem. Soc. 2012, 134, 13600-13603 10.1021/ja3063106
13. Kronawitter, C. X.; Lessio, M.; Zhao, P.; Riplinger, C.; Boscoboinik, A.; Starr, D. E.; Sutter, P.; Carter, E. A.; Koel, B. E. Observation of Surface-Bound Negatively Charged Hydride and Hydroxide on GaP(110) in H2O Environments J. Phys. Chem. C 2015, 119, 17762-17772 10.1021/acs.jpcc.5b05361
14. Keith, J. A.; Carter, E. A. Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles J. Phys. Chem. Lett. 2013, 4, 4058-4063 10.1021/jz4021519
15. Keith, J. A.; Carter, E. A. Correction to "Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles J. Phys. Chem. Lett. 2015, 6, 568-568 10.1021/acs.jpclett.5b00170
16. Lim, C.-H.; Holder, A. M.; Hynes, J. T.; Musgrave, C. B. Reduction of CO2 to Methanol Catalyzed by a Biomimetic Organo-Hydride Produced from Pyridine J. Am. Chem. Soc. 2014, 136, 16081-16095 10.1021/ja510131a
17. Lim, C.-H.; Holder, A. M.; Hynes, J. T.; Musgrave, C. B. Catalytic Reduction of CO2 by Renewable Organohydrides J. Phys. Chem. Lett. 2015, 6, 5078-5092 10.1021/acs.jpclett.5b01827
18. Ertem, M. Z.; Konezny, S. J.; Araujo, C. M.; Batista, V. S. Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111) J. Phys. Chem. Lett. 2013, 4, 745-748 10.1021/jz400183z
19. Zeitler, E. L.; Ertem, M. Z.; Pander, J. E.; Yan, Y.; Batista, V. S.; Bocarsly, A. B. Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111) J. Electrochem. Soc. 2015, 162, H938-H944 10.1149/2.0821514jes
20. Yan, Y.; Zeitler, E. L.; Gu, J.; Hu, Y.; Bocarsly, A. B. Electrochemistry of Aqueous Pyridinium: Exploration of a Key Aspect of Electrocatalytic Reduction of CO2 to Methanol J. Am. Chem. Soc. 2013, 135, 14020-14023 10.1021/ja4064052
21. Lessio, M.; Carter, E. A. What Is the Role of Pyridinium in Pyridine-Catalyzed CO2 Reduction on p-GaP Photocathodes? J. Am. Chem. Soc. 2015, 137, 13248-13251 10.1021/jacs.5b08639
22. Landis, C. Private Communication, 2016.
23. Hu, Y.; Bocarsly, A. B. Doctoral Thesis, Princeton University, 2015.
24. Lide, D. R. Handbook of Chemistry and Physics: A Ready Reference Book of Chemical and Physical Data, 84 ed.; CRC Press: New York, 2004.
25. Moll, N.; Kley, A.; Pehlke, E.; Scheffler, M. GaAs equilibrium crystal shape from first principles Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 8844-8855 10.1103/PhysRevB.54.8844
26. Kresse, G.; Furthmuller, 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 10.1016/0927-0256(96)00008-0
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
28. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
29. Blöchl, P. E. Projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
30. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
31. Onida, G.; Reining, L.; Rubio, A. Electronic excitations: density-functional versus many-body Green's-function approaches Rev. Mod. Phys. 2002, 74, 601-659 10.1103/RevModPhys.74.601
32. Toroker, M. C.; Kanan, D. K.; Alidoust, N.; Isseroff, L. Y.; Liao, P.; Carter, E. A. First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes Phys. Chem. Chem. Phys. 2011, 13, 16644-16654 10.1039/c1cp22128k
33. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Comput. Phys. Commun. 2010, 181, 1477-1489 10.1016/j.cpc.2010.04.018
34. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789 10.1103/PhysRevB.37.785
35. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100 10.1103/PhysRevA.38.3098
36. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions J. Phys. Chem. B 2009, 113, 6378-6396 10.1021/jp810292n
37. Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuß, H. Ab initio energy-adjusted pseudopotentials for elements of groups 13-17 Mol. Phys. 1993, 80, 1431-1441 10.1080/00268979300103121
38. Leininger, T.; Berning, A.; Nicklass, A.; Stoll, H.; Werner, H.-J.; Flad, H.-J. Spin-orbit interaction in heavy group 13 atoms and TlAr Chem. Phys. 1997, 217, 19-27 10.1016/S0301-0104(97)00043-8
39. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements J. Chem. Phys. 1982, 77, 3654-3665 10.1063/1.444267
40. Dunning, T. H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90, 1007-1023 10.1063/1.456153
41. Isse, A. A.; Gennaro, A. Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents J. Phys. Chem. B 2010, 114, 7894-7899 10.1021/jp100402x
42. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Tuttle, T. R. The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data J. Phys. Chem. A 1998, 102, 7787-7794 10.1021/jp982638r
43. Tasker, P. W. The stability of ionic crystal surfaces J. Phys. C: Solid State Phys. 1979, 12, 4977-4984 10.1088/0022-3719/12/22/036
44. Pashley, M. D. Electron counting model and its application to island structures on molecular-beam epitaxy grown GaAs(001) and ZnSe(001) Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 40, 10481-10487 10.1103/PhysRevB.40.10481
45. Chetty, N.; Martin, R. M. Determination of integrals at surfaces using the bulk crystal symmetry Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 44, 5568-5571 10.1103/PhysRevB.44.5568
46. Kaxiras, E.; Pandey, K. C.; Bar-Yam, Y.; Joannopoulos, J. D. Role of chemical potentials in surface reconstruction: A new model and phase transition of GaAs(111)2 × 2 Phys. Rev. Lett. 1986, 56, 2819-2822 10.1103/PhysRevLett.56.2819
47. Tong, S. Y.; Xu, G.; Mei, W. N. Vacancy-Buckling Model for the GaAs(111) Surface Phys. Rev. Lett. 1984, 52, 1693-1696 10.1103/PhysRevLett.52.1693
48. Li, J.; Kioussis, N.; Aqariden, F.; Grein, C. Thermodynamic and stoichiometric stability of the Cd-terminated CdTe (111) surface Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 235306 10.1103/PhysRevB.85.235306
49. Egan, C. K.; Jiang, Q. Z.; Brinkman, A. W. Morphology and reconstructions of polar CdTe(111)A,B surfaces by scanning tunneling microscopy J. Vac. Sci. Technol., A 2011, 29, 011021 10.1116/1.3525914
50. Evans, H. Crystal Structure of Low Chalcocite Nature, Phys. Sci. 1971, 232, 69-70 10.1038/physci232069a0
51. Bosio, L.; Defrain, A.; Curien, H.; Rimsky, A. Crystal Structure of Gallium-beta Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1969, 25, 995 10.1107/S0567740869003360
52. Kharche, N.; Muckerman, J. T.; Hybertsen, M. S. First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces Phys. Rev. Lett. 2014, 113, 176802 10.1103/PhysRevLett.113.176802
53. Kharche, N.; Hybertsen, M. S.; Muckerman, J. T. Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy Phys. Chem. Chem. Phys. 2014, 16, 12057-12066 10.1039/c4cp00486h
54. Zallen, R.; Paul, W. Band Structure of Gallium Phosphide from Optical Experiments at High Pressure Phys. Rev. 1964, 134, A1628-A1641 10.1103/PhysRev.134.A1628
55. Hinuma, Y.; Grüneis, A.; Kresse, G.; Oba, F. Band alignment of semiconductors from density-functional theory and many-body perturbation theory Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 155405 10.1103/PhysRevB.90.155405
56. Grüneis, A.; Kresse, G.; Hinuma, Y.; Oba, F. Ionization Potentials of Solids: The Importance of Vertex Corrections Phys. Rev. Lett. 2014, 112, 096401 10.1103/PhysRevLett.112.096401
57. Chen, S.; Wang, L.-W. Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution Chem. Mater. 2012, 24, 3659-3666 10.1021/cm302533s