%0 Journal Article
%@ 01694332
%A Ullah, F.
%A Bashiri, R.
%A Muti Mohamed, N.
%A Zaleska-Medynska, A.
%A Kait, C.F.
%A Ghani, U.
%A Shahid, M.U.
%A Saheed, M.S.M.
%D 2022
%F scholars:17151
%I Elsevier B.V.
%J Applied Surface Science
%K Charge transfer; Density functional theory; Electronic properties; Electronic structure; Electrons; Graphene; Graphene quantum dots; Heterojunctions; High resolution transmission electron microscopy; Hydrogen production; Light absorption; Nanocrystals; Nanorods; Photoelectrochemical cells; Quantum chemistry; Semiconductor quantum dots; Solar energy; Solar power generation, Cell density; Density-functional-theory; Interface characteristic; Multiple process; One-dimensional; Photo-anodes; Photocatalytic hydrogen production; Photoelectrochemicals; Solar-powered; TiO2 rutile (0 1 1) � 2 � 1 surface, Titanium dioxide
%R 10.1016/j.apsusc.2021.151871
%T Exploring graphene quantum dots@TiO2 rutile (0 1 1) interface for visible-driven hydrogen production in photoelectrochemical cell: Density functional theory and experimental study
%U https://khub.utp.edu.my/scholars/17151/
%V 576
%X Insufficient knowledge on multiple processes at the interface of different phases of one-dimensional titanium dioxide (1D TiO2) photoanodes hinders the efficiency of solar-powered hydrogen production in a photoelectrochemical cell. Density functional theory (DFT) and experimental studies were performed to identify the interface characteristics of the heterojunction formation between 1D TiO2 (0 1 1) surface and graphene quantum dots (GQDs) for the enhancement of photocatalytic hydrogen production. The interfacial electronic structure, charge transfer, and optical characteristics of the GQD@TiO2 rutile (0 1 1) � 2 � 1 surface were simulated and experimentally validated using Hubbard modified generalised gradient approximation (GGA + U). Both theoretical and experimental results confirmed the extension of optical absorption into the visible range and frequent charge transfer from GQD to the TiO2 rutile (0 1 1) surface, facilitating electron-hole separation and reducing charge recombination rate. Furthermore, the formation of highly crystalline TiO2 rutile (0 1 1) nanorods with uniform distribution of GQDs was validated through X-ray diffraction (XRD) and transmission electron microscopy (TEM) results. The hydrogen production rate over GQD@TiO2 rutile (0 1 1) photoanode was 31063 µmol g�1 h�1, nearly five times more efficient than the pristine TiO2 rutile (0 1 1). Also, a mechanism for photogenerated electron transfer and energy-band-matching at the hybrid interface was proposed. © 2021
%Z cited By 8