title: Facile preparation of g-C3N4 modified BiOCl hybrid photocatalyst and vital role of frontier orbital energy levels of model compounds in photoactivity enhancement.
abstract: A novel hybrid photocatalyst (g-C3N4/BiOCl) using g-C3N4 series modified with BiOCl having controllable mass ratios among the g-C3N4 and BiOCl molecules was prepared through hydrolysis process of Bi(3+) onto g-C3N4, using NaBiO3 and g-C3N4 produced from pyrolysis of melamine as the starting materials. The microstructure, morphology and optical properties of the synthesized g-C3N4/BiOCl were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-Vis diffuse reflection spectroscopy (DRS) and photoluminescence (PL) emission spectroscopy. The photoactivity of the g-C3N4/BiOCl was evaluated by photodegradation of Rhodamine B(RhB) from water as a model toxic contaminant. The RhB photodegradation results revealed that the photocatalytic activity of g-C3N4/BiOCl hybrid photocatalyst (mass ratio of g-C3N4/BiOCl equals to 2:8) exhibits superior activity as compared with pure BiOCl under visible light irradiation. The effects of pH, initial concentration of the model contaminant as well as the catalyst recycling on the photoactivity (or photostability) of g-C3N4/BiOCl were investigated in depth as well. Quantum chemical calculations revealed that the photoactivity enhancement is strongly dependent on the active role played by the frontier orbital energy levels of dye molecules and a probable correlation of "structure-activity" relationship was established.
authors.affiliation: College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211100, China.
authors.forename: Shan
authors.initials: S
authors.lastname: Shi
authors.affiliation: Laser Research Group, Physics Department, Center of Excellence Nanotechnology, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia. Electronic address: magondal@kfupm.edu.sa.
authors.forename: M A
authors.initials: MA
authors.lastname: Gondal
authors.affiliation: Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: A A
authors.initials: AA
authors.lastname: Al-Saadi
authors.affiliation: Institute of Chemical Process Fundamentals, 16502 Prague, Czech Republic.
authors.forename: Radek
authors.initials: R
authors.lastname: Fajgar
authors.affiliation: Institute of Chemical Process Fundamentals, 16502 Prague, Czech Republic.
authors.forename: Jaroslav
authors.initials: J
authors.lastname: Kupcik
authors.affiliation: College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211100, China.
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Chang
authors.affiliation: College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211100, China. Electronic address: shenkai84@nuaa.edu.cn.
authors.forename: Kai
authors.initials: K
authors.lastname: Shen
authors.affiliation: Physics Department, Southeast University, Nanjing 211189, China.
authors.forename: Qingyu
authors.initials: Q
authors.lastname: Xu
authors.affiliation: Chemistry Department, Umm Al-Qura University, Makkah, Saudi Arabia.
authors.forename: Z S
authors.initials: ZS
authors.lastname: Seddigi
keywords: BiOCl; Frontier orbital energy; Gaussian 03 program; Hybrid photocatalyst; g-C(3)N(4)