THEORETICAL INVESTIGATION OF NITROGEN AND BORON DOPING EFFECTS ON THE ELECTRONIC AND OPTICAL PROPERTIES OF CERIA

Authors

  • Nguyen Hoang Hao Faculty of Chemistry, College of Education, Vinh University, Vinh city, Vietnam
  • Truong Thi Binh Giang Faculty of Chemistry, College of Education, Vinh University, Vinh city, Vietnam
  • Cao Hoang Minh Chau Faculty of Chemistry, College of Education, Vinh University, Vinh city, Vietnam
  • Nguyen Thi Kim Giang Faculty of Chemistry, Hanoi National University of Education, Hanoi city, Vietnam
  • Nguyen Thi Thu Ha Faculty of Chemistry, Hanoi National University of Education, Hanoi city, Vietnam

DOI:

https://doi.org/10.18173/2354-1059.2024-0023

Keywords:

CeO\(_2\), N doped CeO\(_2\), B doped CeO\(_2\)

Abstract

This study investigates the impact of nitrogen (N) and boron (B) doping on the electronic structure and optical properties of ceria (CeO2) using a combination of density functional theory plus U (DFT+U) and the GFN-xTB method. The calculations of electronic parameters and population analysis indicated that doping with N and B reduces the surface Lewis acidity of ceria, decreases the bandgap, and narrows the edges of the valence band and conduction band. These findings offer valuable insights into comprehending the photocatalytic performance of CeO2-based materials.

References

[1] Fauzi A, Jalil A, Hassan N, Aziz F, Azami, Hussain I, Saravanan R & Vo DV, (2022). A critical review on the relationship of CeO2-based photocatalyst towards mechanistic degradation of organic pollutants. Chemosphere, 286, 131651. https://doi.org/10.1016/j.chemosphere.2021.131651.
[2] Tran DP, Pham MT, Bui XT, Wang YF & You SJ, (2022). CeO2 as a photocatalytic material for CO2 conversion: A review. Solar Energy, 240, 443-466. https://doi.org/10.1016/j.solener.2022.04.051.
[3] Mohanty BC, Lee JW, Yeon DH, Jo YH, Kim JH & Cho YS, (2011). Dopant induced variations in microstructure and optical properties of CeO2 nanoparticles. Materials Research Bulletin, 46(6), 875–883. https://doi.org/10.1016/j.materresbull.2011.02.015.
[4] Abdulwahab KO, Khan MM & Jennings JR, (2023). Doped Ceria Nanomaterials: Preparation, Properties, and Uses. ACS Omega, 8(34), 30802-30823. https://doi.org/10.1021/acsomega.3c01199.
[5] Wu C, (2015). Solvothermal synthesis of N-doped CeO2 microspheres with visible light-driven photocatalytic activity. Materials Letters, 139, 382-384. https://doi.org/10.1016/j.matlet.2014.10.127.
[6] Gregori G, Rahmati B, Sigle W, Van Aken PA & Maier J, (2011). Electric conduction properties of boron-doped ceria. Solid State Ionics, 192(1), 65-69. https://doi.org/10.1016/j.ssi.2010.07.020.
[7] Han R, Qi M, Mao Z, Lin X & Wu P, (2020). The electronic structure, magnetic and optical properties of B-doped CeO2 (111) surface by first-principles. Physics Letters A, 384(22), 126526. https://doi.org/10.1016/j.physleta.2020.126526.
[8] Sayyed SAAR, Beedri NI, Kadam VS & Pathan HM, (2016). Rose bengal-sensitized nanocrystalline ceria photoanode for dye-sensitized solar cell application. Bulletin of Materials Science/Bulletin of Materials Science, 39(6), 1381-1387. https://doi.org/10.1007/s12034-016-1279-7.
[9] Perdew JP, Burke & Ernzerhof M, (1996). Generalized Gradient Approximation Made Simple. Physical Review Letters, 77(18), 3865-3868. https://doi.org/10.1103/ physrevlett.77.3865.
[10] Hamann DR, Schlüter M & Chiang C, (1979). Norm-Conserving Pseudopotentials. Physical Review Letters, 43(20), 1494-1497. https://doi.org/10.1103/physrevlett.43.1494.
[11] Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ & Sutton AP, (1998). Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Physical Review. B, Condensed Matter, 57(3), 1505-1509. https://doi.org/10.1103/physrevb.57.1505.
[12] Grimme S, Antony J, Ehrlich S & Krieg H, (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. Journal of Chemical Physics, 132(15). https://doi.org/10.1063/1.3382344.
[13] Grimme S, Bannwarth C & Shushkov P, (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86). Journal of Chemical Theory and Computation, 13(5), 1989-2009. https://doi.org/10.1021/acs.jctc.7b00118.
[14] Zhang X, Wang J, Song Z, Zhao H, Xing Y, Zhao M, Zhao J, Ma Z, Zhang P & Tsubaki N, (2019). Promotion of surface acidity and surface species of doped Fe and SO42- over CeO2 catalytic for NH3-SCR reaction. Molecular Catalysis, 463, 1-7. https://doi.org/10.1016/j.mcat.2018.11.002.
[15] Hussain A, Ali N, Ali SS, Hou J, Aslam I, Naeem H, Boota M, Ul-Hussan M, Yin J & Wang X, (2022). Diverse morphological study for nonmetal-doped g-C3N4 composites with narrow bandgap for improved photocatalytic activity. Research on Chemical Intermediates, 48(7), 2857-2870. https://doi.org/10.1007/s11164-022-04750-5.
[16] Lu J, Jin H, Dai Y, Yang K & Huang B, (2012). Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2. International Journal of Photoenergy, 2012, 1-8. https://doi.org/10.1155/2012/928503.

Downloads

Published

27-06-2024

Issue

Volume 69, Issue 2, 2024: Natural Sciences

Section

Articles