eprintid: 17151
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/71/51
datestamp: 2023-12-19 03:23:35
lastmod: 2023-12-19 03:23:35
status_changed: 2023-12-19 03:07:33
type: article
metadata_visibility: show
creators_name: Ullah, F.
creators_name: Bashiri, R.
creators_name: Muti Mohamed, N.
creators_name: Zaleska-Medynska, A.
creators_name: Kait, C.F.
creators_name: Ghani, U.
creators_name: Shahid, M.U.
creators_name: Saheed, M.S.M.
title: Exploring graphene quantum dots@TiO2 rutile (0 1 1) interface for visible-driven hydrogen production in photoelectrochemical cell: Density functional theory and experimental study
ispublished: pub
keywords: 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
note: cited By 8
abstract: 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
date: 2022
publisher: Elsevier B.V.
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119354109&doi=10.1016%2fj.apsusc.2021.151871&partnerID=40&md5=520aa012970839c68faf0017d4d1254e
id_number: 10.1016/j.apsusc.2021.151871
full_text_status: none
publication: Applied Surface Science
volume: 576
refereed: TRUE
issn: 01694332
citation:   Ullah, F. and Bashiri, R. and Muti Mohamed, N. and Zaleska-Medynska, A. and Kait, C.F. and Ghani, U. and Shahid, M.U. and Saheed, M.S.M.  (2022) Exploring graphene quantum dots@TiO2 rutile (0 1 1) interface for visible-driven hydrogen production in photoelectrochemical cell: Density functional theory and experimental study.  Applied Surface Science, 576.   ISSN 01694332