The investigation of optical and photocatalytic properties in Dy2M2O7 (M= Hf, Zr and Ce )
DOI:
https://doi.org/10.31349/RevMexFis.69.010501Keywords:
DFT, photocatalysis; optical properties; quantum efficiency; potential redox.Abstract
This paper aims to present a group of compounds Dy2M2O7 (with M = Hf, Ce and Zr) which could be an alternative having the same function as TiO2. Based on our studies and those reported in the literature, we will discuss in detail the roles and the functional mechanism of the catalysts. The results show that Zr2Dy2O7 is the best candidate to be a photo-catalyst: it has a band gap close to 2.2 eV, and a good absorption in visible range compared to the other compound having absorption in UV. The quantum efficiency of Zr2Dy2O7 reaches up to 3%, and the limit of conduction band and valence band are localized in potential redox zone. Doping with Cerium gives another energy level, which allows having other optical transitions and improving the absorption and reaching the quantum efficiency to 4% in a visible range.
References
L. Pérez-Lombard, J. Ortiz and C. Pout, 2008, Energy and Buildings. 40 394–398.
M.S. Dresselhaus, and I.L. Thomas, 2001 Nature. 414 332–337.
C. Elam, 2003 Int. J. Hydrog. Energy 28 601–607.
M. MOMIRLAN and T. VEZIROGLU, 2005, Int. J. Hydrog. Energy. 30 795–802.
C. Byrne, G. Subramanian and S.C. Pillai, 2018 J. Environ. Chem. Eng 6 3531–3555.
H. Ahmad, S.K. Kamarudin, L.J. Minggu and M. Kassim, 2015 RENEW SUST ENERG REV 43 599–610.
K. Maeda and K. Domen,:2010, J. Phys. Chem. Lett 1 2655–2661.
Ewelina Grabowska 2016 Appl. Catal. B 186 97-126
Ryu Abe, Masanobu Higashi, Kazuhiro Sayama, Yoshimoto Abe and Hideki Sugihara 2006 J. Phys. Chem. B 110 2219-2226
H. Zaari, C. Azahaf, N. Lakouari, A. Benyoussef, H. Ez-Zahraouy, A. El Kenz, "Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties". Revista mexicana de física, 64 (2018) 553.
William Duarte, Ariane Meguekam, Maggy Colas, Michel Vardelle and Sylvie Rossignol 2015 J Mater Sci 50, 463–475
Sahar Ramin Gul, Matiullah Khan andYi Zeng Bo Wu Mater. Res. Express,6 , 8
Farheen N. Sayed, V. Grover, K. Bhattacharyya, D. Jain, A. Arya, C. G. S. Pillai, and A. K. Tyagi 2011 Inorganic Chemistry 50 2354-2365
Zinatloo-Ajabshir S, Salehi Z and Salavati-Niasari M. 2018 J. Clean. Prod. 192 678-687
Farheen N. Sayed, V. Grover, K. Bhattacharyya, D. Jain, A. Arya, C. G. S. Pillai, and A. K. Tyagi 2006 J. Phys. Chem. B 110 2219-2226
William Duarte, Ariane Meguekam, Maggy Colas, Michel Vardelle and Sylvie Rossignol 2015 J Mater Sci 50 463–475
Sachdeva, A., Chavan, S.V., Goswami, A., Tyagi, A.K., and Pujari, P.K 2005 J. Solid State Chem 178 2062-2066.
P. Hohenberg and W. Kohn 1964 Phys. Rev 136 864
W. Kohn and L.J. Sham 1965 Phys. Rev 140 A1133
J.P. Perdew, R.G. Parr, M. Levy, and J.L. Balduz 1982 Phys. Rev. Lett 491691
F. Tran and P. Blaha 2009 Phys. Rev. Lett 102 226401
Zaari, H., El Hachimi, A. G., Benyoussef, A. and El Kenz, A 2015 J Magn. Magn. Mater 393 183-187
Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D.and Luitz J 2001 WIEN2k, augmented plane wave local orbitals program for calculating crystal properties, Vienna, Austria
Perdew, J.P., Burke, K.and Ernzerhof, M 1996 Phys. Rev. Lett. 77 3865–3868
J. Monkhorst and J. Pack 1976 Phys. Rev. B 13 5188
Mousavi, M., Habibi-Yangjeh, A. and Abitorabi, M. 2016 J. Colloid Interface Sci. 480 218-231.
Green, M. A.1990 J. Appl. Phys 67 2944–2954
A. Kokalj and J. Mol. 1999 Graphics Modelling 17 176--179
Zu, X. T., Li, N., and Gao, F.2008 J. Appl. Phys 104 043517
Yuping Tong, Zongxue Yu, Lude Lu, Xujie Yang and Xin Wang 2008 Mater. Res. Bull 43 2736-2741
J. G. A. Ramon, C. W. Wang, L. Ishida, P. L. Bernardo, M. M. Leite, F. M. Vichi, J. S. Gardner, and R. S. Freitas 2019 Phys. Rev. B 99 214442
Choudhary, K., Garrity, K.F. and Reid, A.C.E. et al. 2020 npj Comput Mater 6, 173
Sangita Dutta , Tilak Das and Soumendu Datta, 2018 Phys. Chem. Chem. Phys 20 103-111
Baaalla, N. Ammari, Y. Hlil, EK El Kenz and A. Benyoussef, 2020 Phys. Scr 95 095104
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