Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

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Aziz, A., Ruiz-Salvador, A. R., Hernandez, N. C., Calero, S., Hamad, S. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2017) Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions. Journal of Materials Chemistry A, 5 (23). pp. 11894-11904. ISSN 0959-9428 doi: 10.1039/C7TA01278K

Abstract/Summary

Photocatalysts based on metal-organic frameworks (MOFs) are very promising due to a combination of high tuneability and convenient porous structure. Introducing porphyrin units within MOFs is a potential route to engineer these natural photosynthesis molecular catalysts into artificial photosynthesis heterogeneous catalysts. Using computer simulations based on density functional theory, we explore how to modify the electronic structure of porphyrin-based MOFs to make them suitable for the photocatalysis of solar fuel synthesis via water splitting or carbon dioxide reduction. In particular we have investigated the effect that Fe substitutions have on the electronic properties of porphyrin-based metal organic frameworks. By aligning the electron levels with a vacuum reference, we show that Fe at the porphyrin metal centre has the effect of slightly raising the position of the valence band edge, whereas Fe at the octahedral metal node has the ability to significantly lower the position of the conduction band edge on the absolute scale. Iron is therefore a very useful dopant to engineer the band structure and alignment of these MOFs. We find that the porphyrin-based structure with Al in the octahedral sites and Zn in the porphyrin centres has a band gap that is slightly too wide to take advantage of visible-light solar radiation, while the structure with Fe in the octahedral sites has bandgaps that are too narrow for water splitting photocatalysis. We then show that the optimal composition is achieved by partial substitution of Al by Fe at the octahedral sites, while keeping Zn at the porphyrin centres. Our study demonstrates that porphyrin-based MOFs can be engineered to display intrinsic photocatalytic activity in solar fuel synthesis reactions.

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Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/70424
Item Type	Article
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords	density functional theory, photocatalysis, CO2 reduction, water splitting, metal-organic frameworks, porphyrin, computational chemistry, electronic structure
Publisher	Royal Society of Chemistry
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Funders:	Royal Society	The sponsoring bodies who contributed funding for the creation of this item. Example: NERC Example: The Royal Society of Chemistry A pick list of funders may appear as you type in the funder's name in full or as an acronym. Select a correct match to complete the field or type in a new entry in full. For new entries, the full name is preferred.
Projects:	Ab initio design of photocatalytic MOFs via screening of hypothetical frameworks Funded by: Royal Society (IE30840 - £11,750) Local Lead (PI): Ricardo Grau-Crespo 1 January 2014 - 31 December 2015	Click Add to select your project (received at Reading) from an autocomplete list.

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Date Deposited:	26 May 2017 14:18	Date item deposited into CentAUR
Last Modified:	23 Jun 2024 03:09	Date item last modified

References

1. Y. Tachibana, L. Vayssieres and J. R. Durrant, Nat Photon, 2012, 6, 511-518. 2. X. Chen, S. Shen, L. Guo and S. S. Mao, Chemical Reviews, 2010, 110, 6503-6570. 3. G. Sneddon, A. Greenaway and H. H. P. Yiu, Advanced Energy Materials, 2014, 4, 1301873-n/a. 4. A. M. Appel, J. E. Bercaw, A. B. Bocarsly, H. Dobbek, D. L. DuBois, M. Dupuis, J. G. Ferry, E. Fujita, R. Hille, P. J. A. Kenis, C. A. Kerfeld, R. H. Morris, C. H. F. Peden, A. R. Portis, S. W. Ragsdale, T. B. Rauchfuss, J. N. H. Reek, L. C. Seefeldt, R. K. Thauer and G. L. Waldrop, Chemical Reviews, 2013, 113, 6621-6658. 5. J. C. Colmenares and R. Luque, Chemical Society Reviews, 2014, 43, 765-778. 6. C. G. Silva, A. Corma and H. Garcia, Journal of Materials Chemistry, 2010, 20, 3141-3156. 7. T. Zhang and W. Lin, Chemical Society Reviews, 2014, 43, 5982-5993. 8. M. A. Nasalevich, M. van der Veen, F. Kapteijn and J. Gascon, CrystEngComm, 2014, 16, 4919-4926. 9. G. Férey, C. Mellot-Draznieks, C. Serre and F. Millange, Accounts of Chemical Research, 2005, 38, 217-225. 10. A. K. Cheetham, C. N. R. Rao and R. K. Feller, Chem. Commun., 2006, DOI: 10.1039/b610264f, 4780-4795. 11. L. M. Rodriguez-Albelo, A. R. Ruiz-Salvador, S. Sampieri, D. W. Lewis, A. Gomez, B. Nohra, P. Mialane, J. Marrot, F. Secheresse, C. Mellot-Draznieks, R. Ngo Biboum, B. Keita, L. Nadjo and A. Dolbecq, J. Am. Chem. Soc., 2009, 131 16078–16087. 12. H.-C. Zhou and S. Kitagawa, Chem. Soc. Rev., 2014, 43, 5415-5418. 13. H. Furukawa, K. E. Cordova, M. O’Keeffe and O. M. Yaghi, Science, 2013, 341, 1230444. 14. M. P. Suh, H. J. Park, T. K. Prasad and D.-W. Lim, Chemical Reviews, 2012, 112, 782-835. 15. K. Sumida, D. L. Rogow, J. A. Mason, T. M. McDonald, E. D. Bloch, Z. R. Herm, T.-H. Bae and J. R. Long, Chemical Reviews, 2012, 112, 724-781. 16. S. Bordiga, C. Lamberti, G. Ricchiardi, L. Regli, F. Bonino, A. Damin, K. P. Lillerud, M. Bjorgen and A. Zecchina, Chemical Communications, 2004, DOI: 10.1039/b407246d, 2300-2301. 17. M. Alvaro, E. Carbonell, B. Ferrer, F. X. Llabrés i Xamena and H. Garcia, Chemistry – A European Journal, 2007, 13, 5106-5112. 18. M. Fuentes-Cabrera, D. M. Nicholson, B. G. Sumpter and M. Widom, The Journal of Chemical Physics, 2005, 123, 124713. 19. J. A. Botas, G. Calleja, M. Sánchez-Sánchez and M. G. Orcajo, Langmuir, 2010, 26, 5300-5303. 20. C. K. Brozek and M. Dincă, Journal of the American Chemical Society, 2013, 135, 12886-12891. 21. J. Gascon, M. D. Hernandez-Alonso, A. R. Almeida, G. P. M. van Klink, F. Kapteijn and G. Mul, ChemSusChem, 2008, 1, 981 - 983. 22. R. Grau-Crespo, A. Aziz, A. W. Collins, R. Crespo-Otero, N. C. Hernández, L. M. Rodriguez-Albelo, A. R. Ruiz-Salvador, S. Calero and S. Hamad, Angewandte Chemie International Edition, 2016, 55, 16012-16016. 23. S. L. Gould, G. Kodis, R. E. Palacios, L. de la Garza, A. Brune, D. Gust, T. A. Moore and A. L. Moore, Journal of Physical Chemistry B, 2004, 108, 10566-10580. 24. G. McLendon and D. S. Miller, Journal of the Chemical Society-Chemical Communications, 1980, DOI: 10.1039/c39800000533, 533-534. 25. D. Gust, T. A. Moore and A. L. Moore, Accounts of Chemical Research, 2009, 42, 1890-1898. 26. A. Yella, H.-W. Lee, H. N. Tsao, C. Yi, A. K. Chandiran, M. K. Nazeeruddin, E. W.-G. Diau, C.-Y. Yeh, S. M. Zakeeruddin and M. Grätzel, Science, 2011, 334, 629. 27. S. Mathew, A. Yella, P. Gao, R. Humphry-Baker, F. E. CurchodBasile, N. Ashari-Astani, I. Tavernelli, U. Rothlisberger, K. NazeeruddinMd and M. Grätzel, Nat Chem, 2014, 6, 242-247. 28. M. K. Panda, K. Ladomenou and A. G. Coutsolelos, Coordination Chemistry Reviews, 2012, 256, 2601-2627. 29. A. Fateeva, P. A. Chater, C. P. Ireland, A. A. Tahir, Y. Z. Khimyak, P. V. Wiper, J. R. Darwent and M. J. Rosseinsky, Angewandte Chemie International Edition, 2012, 51, 7440-7444. 30. J. J. Low, A. I. Benin, P. Jakubczak, J. F. Abrahamian, S. A. Faheem and R. R. Willis, Journal of the American Chemical Society, 2009, 131, 15834-15842. 31. I. J. Kang, N. A. Khan, E. Haque and S. H. Jhung, Chemistry–A European Journal, 2011, 17, 6437-6442. 32. J. B. Allison and R. S. Becker, The Journal of Chemical Physics, 1960, 32, 1410-1417. 33. Y. Liu, Y. Yang, Q. Sun, Z. Wang, B. Huang, Y. Dai, X. Qin and X. Zhang, ACS Applied Materials & Interfaces, 2013, 5, 7654-7658. 34. S. Hamad, N. C. Hernandez, A. Aziz, A. R. Ruiz-Salvador, S. Calero and R. Grau-Crespo, Journal of Materials Chemistry A, 2015, 3, 23458-23465. 35. A. Fateeva, J. Clarisse, G. Pilet, J.-M. Grenèche, F. Nouar, B. K. Abeykoon, F. Guegan, C. Goutaudier, D. Luneau, J. E. Warren, M. J. Rosseinsky and T. Devic, Crystal Growth & Design, 2015, 15, 1819-1826. 36. G. Kresse and J. Furthmüller, Physical Review B, 1996, 54, 11169-11186. 37. G. Kresse and J. Furthmüller, Computational Materials Science, 1996, 6, 15-50. 38. G. Kresse and J. Hafner, Physical Review B, 1994, 49, 14251-14269. 39. G. Kresse and J. Hafner, Physical Review B, 1993, 47, 558-561. 40. J. P. Perdew, K. Burke and M. Ernzerhof, Physical Review Letters, 1996, 77, 3865-3868. 41. S. Grimme, Journal of Computational Chemistry, 2006, 27, 1787-1799. 42. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Physical Review B, 1998, 57, 1505-1509. 43. R. Grau-Crespo, A. Y. Al-Baitai, I. Saadoune and N. H. De Leeuw, Journal of Physics-Condensed Matter, 2010, 22. 44. R. Grau-Crespo, F. Corà, A. A. Sokol, N. H. de Leeuw and C. R. A. Catlow, Physical Review B, 2006, 73, 035116. 45. G. Rollmann, A. Rohrbach, P. Entel and J. Hafner, Physical Review B, 2004, 69. 46. J. Heyd, G. E. Scuseria and M. Ernzerhof, The Journal of Chemical Physics, 2003, 118, 8207-8215. 47. J. Heyd, G. E. Scuseria and M. Ernzerhof, The Journal of Chemical Physics, 2006, 124, 219906. 48. T. M. Henderson, J. Paier and G. E. Scuseria, Physica Status Solidi (B), 2011, 248, 767-774. 49. C. H. Hendon, J. Bonnefoy, E. A. Quadrelli, J. Canivet, M. B. Chambers, G. Rousse, A. Walsh, M. Fontecave and C. Mellot‐Draznieks, Chemistry–A European Journal, 2016. 50. Z.-G. Gu, L. Heinke, C. Wöll, T. Neumann, W. Wenzel, Q. Li, K. Fink, O. D. Gordan and D. R. Zahn, Applied Physics Letters, 2015, 107, 102_101. 51. G. Kresse and D. Joubert, Physical Review B, 1999, 59, 1758-1775. 52. P. E. Blöchl, Physical Review B, 1994, 50, 17953-17979. 53. K. T. Butler, C. H. Hendon and A. Walsh, Journal of the American Chemical Society, 2014, 136, 2703-2706. 54. S. Bhandary, B. Brena, P. M. Panchmatia, I. Brumboiu, M. Bernien, C. Weis, B. Krumme, C. Etz, W. Kuch, H. Wende, O. Eriksson and B. Sanyal, Physical Review B, 2013, 88, 024401. 55. Y. H. Fu, D. R. Sun, Y. J. Chen, R. K. Huang, Z. X. Ding, X. Z. Fu and Z. H. Li, Angewandte Chemie-International Edition, 2012, 51, 3364-3367. 56. M. A. Nasalevich, C. H. Hendon, J. G. Santaclara, K. Svane, B. van der Linden, S. L. Veber, M. V. Fedin, A. J. Houtepen, M. A. van der Veen and F. Kapteijn, Scientific Reports, 2016, 6. 57. H. Wang, L. Zhang, Z. Chen, J. Hu, S. Li, Z. Wang, J. Liu and X. Wang, Chemical Society Reviews, 2014, 43, 5234-5244. 58. M. G. Walter, E. L. Warren, J. R. McKone, S. W. Boettcher, Q. Mi, E. A. Santori and N. S. Lewis, Chemical Reviews, 2010, 110, 6446-6473. 59. T. Hisatomi, J. Kubota and K. Domen, Chemical Society Reviews, 2014, 43, 7520-7535. 60. A. J. Cowan and J. R. Durrant, Chemical Society Reviews, 2013, 42, 2281-2293. 61. S. Trasatti, Pure Appl. Chem., 1986, 58, 955-966. 62. J. R. Bolton, S. J. Strickler and J. S. Connolly, Nature, 1985, 316, 495. 63. R. Hill, Journal of Physics C: Solid State Physics, 1974, 7, 521. 64. F. Capasso, Science, 1987, 235, 172-177. 65. M. Schwarze, W. Tress, B. Beyer, F. Gao, R. Scholz, C. Poelking, K. Ortstein, A. A. Günther, D. Kasemann and D. Andrienko, Science, 2016, 352, 1446-1449. 66. R. Grau-Crespo, S. Hamad, C. R. A. Catlow and N. H. de Leeuw, Journal of Physics-Condensed Matter, 2007, 19, 256201. 67. J. A. Johnson, J. Luo, X. Zhang, Y.-S. Chen, M. D. Morton, E. Echeverría, F. E. Torres and J. Zhang, ACS Catalysis, 2015, 5, 5283-5291. 68. J. A. Johnson, X. Zhang, T. C. Reeson, Y.-S. Chen and J. Zhang, Journal of the American Chemical Society, 2014, 136, 15881-15884. 69. C.-W. Kung, T.-H. Chang, L.-Y. Chou, J. T. Hupp, O. K. Farha and K.-C. Ho, Chemical Communications, 2015, 51, 2414-2417.

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