Electronic Structure Of Cobalt Phosphates Co1-xmxpo4 Doped With Iron And Nickel Atoms

Capa

Citar

Texto integral

Acesso aberto Acesso aberto
Acesso é fechado Acesso está concedido
Acesso é fechado Acesso é pago ou somente para assinantes

Resumo

In this research, the electronic states, band structures, and bond properties of the framework compounds of CoPO4, Co1-xFexPO4, and Co1–xNixPO4 were investigated by the density functional theory calculations. The potential capabilities of these systems in the photocatalytic water splitting to produce hydrogen were analyzed. The spin-up electron densities of states for the CoPO4, Co1–xFexPO4, and Co1–xNixPO4 systems have band gaps of 2.7, 3.4, and 3.45 eV, respectively. The band of spin-down electron states has several energy gaps above the Fermi level. The density of states of electron with spin up near the Fermi level is obviously greater than that of electrons with spin down. In this case, localized states of electrons appear in the band gap of doped semiconductors due to impurity atoms. The calculated value of the energy at the lower edge of the conduction band for CoPO4 was –0.7 eV, which is more negative than the energy required for water splitting. Meanwhile, the calculated value of the energy at the upper edge of the valence band was 2.01 eV, which is more positive than the oxygen evolution energy of 1.23 eV.

Texto integral

Acesso é fechado

Sobre autores

M. Pecherskaya

Institute of Materials Science, Uzbekistan Academy of Sciences

Autor responsável pela correspondência
Email: mariya.pecherskaya@yahoo.com
Uzbequistão, Tashkent, 100084

O. Galkina

Institute of Chemistry and Physics of Polymers, Uzbekistan Academy of Sciences

Email: mariya.pecherskaya@yahoo.com
Uzbequistão, Tashkent, 100128

O. Ruzimuradov

Turin Polytechnic University in Tashkent

Email: mariya.pecherskaya@yahoo.com
Uzbequistão, Tashkent, 100095

Sh. Mamatkulov

Institute of Materials Science, Uzbekistan Academy of Sciences

Email: mariya.pecherskaya@yahoo.com
Uzbequistão, Tashkent, 100084

Bibliografia

  1. Raj D., Scaglione F., Fiore G. et al. // Nanomaterials. 2021. V. 11. № 5. P. 1313. https://doi.org/10.3390/nano11051313
  2. Pecherskaya M.D., Butanov K.T., Ruzimuradov O.N. et al. // Glass Phys.Chem. 2022. V. 48. № 4. P. 327. https://doi.org/10.1134/S1087659622040101
  3. Saidov K., Shrawan R., Razzokov J. et al. // E3S Web of Conferences. 2023. V. 402. № 14038. https://doi.org/10.1051/e3sconf/202340214038
  4. Gicha B.B., Tufa L.T., Kang S. et al. // Nanomaterials. 2021. V. 11. № 6. P. 1388. https://doi.org/10.3390/nano11061388
  5. D’yachkov E.P., D’yachkov P.N. // Russ. J. Inorg. Chem. 2019. V. 64. № 9. P. 1152. https://doi.org/10.1134/S0036023619090080
  6. Peng X., Pi C., Zhang X. et al. // Sustain. Energy Fuels. 2019. V. 3. № 2. P. 366. https://doi.org/10.1039/c8se00525g
  7. Liu B., Zhao Y.F., Peng H.Q. et al. // Adv. Mater. 2017. V. 29. № 19. P. 1606521. https://doi.org/10.1002/adma.201606521
  8. Jiang Y., Lu Y. // Nanoscale. 2020. V. 12. № 17. P. 9327. https://doi.org/10.1039/d0nr01279c
  9. Sumesh C.K., Peter S.C. // Dalton Trans. 2019. V. 48. № 34. P. 12772. https://doi.org/10.1039/c9dt01581g
  10. Geng Z., Yang M., Qi X. et al. // J. Chem. Technol. Biotechnol. 2019. V. 94. № 5. P. 1660. https://doi.org/10.1002/jctb.5937
  11. Rodionov I.A., Zvereva I.A. // Russ. Chem. Rev. 2016. V. 85. № 3. P. 248. https://doi.org/10.1070/rcr4547
  12. Kim C., Lee S., Kim S.H. et al. // Nanomaterials. 2021. V. 11. № 11. P. 2989. https://doi.org/10.3390/nano11112989
  13. Samal A., Swain S., Satpati B. et al. // ChemSusChem. 2016. V. 9. № 22. P. 3150. https://doi.org/10.1002/cssc.201601214
  14. Liu X., Lai H., Li J. et al. // Photochem. Photobiol. Sciences. 2022. V. 21. № 1. P. 49. https://doi.org/10.1007/s43630-021-00139-2
  15. Lutterman D.A., Surendranath Y., Nocera D.G. // J. Am. Chem. Soc. 2009. V. 131. № 11. P. 3838. https://doi.org/10.1021/ja900023k
  16. Barroso M., Cowan A.J., Pendlebury S.R. et al. // J. Am. Chem. Soc. 2011. V. 133. № 38. P. 14868. https://doi.org/10.1021/ja205325v
  17. Ejsmont A., Jankowska A., Goscianska J. // Catalysts. 2022. V. 12. № 2. P. 110. https://doi.org/10.3390/catal12020
  18. Zhang J., Sun W., Ding X. et al. // Nanomaterials. 2023. V. 13. № 3. P. 526. https://doi.org/10.3390/nano13030526
  19. Surendranath Y., Kanan M.W., Nocera D.G. // J. Am. Chem. Soc. 2010. V. 132. № 46. P. 16501. https://doi.org/10.1021/ja106102b
  20. Lutfalla S., Shapovalov V., Bell A.T. // J. Chem. Theory. Comput. 2011. V. 7. № 7. P. 2218. https://doi.org/10.1021/ct200202g
  21. Giannozzi P., Baroni S., Bonini N. et al. // J. Phys.: Condens. Matter. 2009. V. 21. № 39. P. 5502. https://doi.org/10.1088/0953-8984/21/39/395502
  22. Ehrenberg H., Bramnik N.N., Senyshyn A. et al. // Solid State Sci. 2009. V. 11. № 1. P. 18. https://doi.org/10.1016/j.solidstatesciences.2008.04.017
  23. de la Peña O’Shea V.A., Moreira I. de P.R., Roldán A. et al. // J. Chem. Phys. 2010. V. 133. № 2. P. 4701. https://doi.org/10.1063/1.3458691
  24. Emmeline Yeo P.S., Ng M.F. // J. Mater. Chem. A. 2017. V. 5. № 19. P. 9287. https://doi.org/10.1039/c6ta10674a
  25. Jain A., Ong S.P., Hautier G. et al. // APL Mater. 2013. V. 1. № 1. P. 011002. https://doi.org/10.1063/1.4812323
  26. Ludwig J., Nilges T. // J. Power Sources. 2018. V. 382. P. 101. https://doi.org/10.1016/j.jpowsour.2018.02.038
  27. Gahlawat S., Singh J., Yadav A.K. et al. // Phys. Chem. Chem. Phys. 2019. V. 21. № 36. P. 20463. https://doi.org/10.1039/c9cp04132j
  28. Gerken J.B., McAlpin J.G., Chen J.Y.C. et al. // J. Am. Chem. Soc. 2011. V. 133. № 36. P. 14431. https://doi.org/10.1021/ja205647m
  29. Lyons M.E.G., Brandon M.P. // Int. J. Electrochem. Sci. 2008. V. 3. № 12. P. 1386. https://doi.org/10.1016/S1452-3981(23)15533-7
  30. Artero V., Chavarot-Kerlidou M., Fontecave M. // Angewandte Chemie – International Edition. 2011. V. 50. № 32. P. 7238. https://doi.org/10.1002/anie.201007987
  31. Delmas C., Cherkaoui F., Nadiri A. et al. // Mater. Res. Bull. 1987. V. 22. № 5. P. 631. https://doi.org/10.1016/0025-5408(87)90112-7
  32. Zhu Y.P., Ren T.Z., Yuan Z.Y. // Catal. Sci. Technol. 2015. V. 5. № 9. P. 4258. https://doi.org/10.1039/c5cy00107b
  33. Pearson R.G. // Inorg. Chem. 1988. V. 27. № 4. P. 734. https://doi.org/10.1021/ic00277a030
  34. Соммер А. Фотоэмиссионные материалы / Пер. с англ. под ред. Мусатова А.Л. М.: Энергия, 1973.

Arquivos suplementares

Arquivos suplementares
Ação
1. JATS XML
Baixar
2. Fig. 1. The crystal structure of CoPO4 (a), Co1–xFexPO4 (b) and Co1–xNixPO4 (c) used in calculations. Oxygen atoms are indicated in red, phosphorus in yellow, and cobalt in dark green.

Baixar (340KB)
Metadados
3. Fig. 2. Density of electronic states (DOS) with spin up and down for pure CoPO4 (a, b), as well as CoPO4 doped with iron (c, d) and nickel (e, e). Zero energy is taken at the Fermi level, the left half of the figures shows the state with spin up, and The right one is a spin–down state.

Baixar (360KB)
Metadados
4. Fig. 3. The structure of energy zones and partial densities of states of the CoPO4 system for electrons with spins up (a) and for electrons with spins down (b). For this crystal, the band structures for electrons with different spin directions differ from each other, which leads to bandgap zones of unequal magnitude and amount to One = 2.7 eV and Egd = 1.1 eV.

Baixar (551KB)
Metadados
5. Fig. 4. The structure of energy zones and partial densities of states of the Co1–xFexPO4 system for electrons with spins up (a) and for electrons with spins down (b).

Baixar (653KB)
Metadados
6. Fig. 5. The structure of energy zones and partial densities of states of the Co1–xNixPO4 system for electrons with spins up (a) and for electrons with spins down (b).

Baixar (553KB)
Metadados

Declaração de direitos autorais © Russian Academy of Sciences, 2024