Journal ArticleDOI
A LDA+U study of the hybrid graphene/anatase TiO2 nanocomposites: Interfacial properties and visible light response
TLDR
In this paper, first-principles calculations based on density functional theory (DFT) were used to study the interfacial properties and its effect on visible light response for the hybrid graphene/anatase TiO2 nanocomposites (G/ATN).About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2013-12-01. It has received 33 citations till now. The article focuses on the topics: Graphene & Anatase.read more
Citations
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Journal ArticleDOI
Graphene in Photocatalysis: A Review
TL;DR: Through reviewing the significant advances on this topic, it may provide new opportunities for designing highly efficient 2D graphene-based photocatalysts for various applications in photocatalysis and other fields, such as solar cells, thermal catalysis, separation, and purification.
Journal ArticleDOI
Two-dimensional materials in semiconductor photoelectrocatalytic systems for water splitting
Monireh Faraji,Monireh Faraji,M. Yousefi,Samira Yousefzadeh,Mohammad Zirak,Naimeh Naseri,Tae Hwa Jeon,Wonyong Choi,Alireza Z. Moshfegh +8 more
TL;DR: In this paper, the authors highlight the various roles of these 2D materials, such as enhanced light harvesting, suitable band edge alignment, facilitated charge separation, and stability during the water splitting reaction, in various SC/2D photoelectrode and photocatalytic systems.
Journal ArticleDOI
Recent progress in the development of semiconductor-based photocatalyst materials for applications in photocatalytic water splitting and degradation of pollutants
TL;DR: In this paper, a review summarizes the recent state-of-the-art first-principles research progress in the design of effective visible-light-response semiconductor photocatalysts through several modification processes with a focus on density functional theory (DFT) calculations.
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TiO2/graphene and TiO2/graphene oxide nanocomposites for photocatalytic applications: A computer modeling and experimental study
Pedro Manuel Abreu Martins,Cristina Ferreira,Ana Rita Silva,Bruno Magalhães,M. Madalena Alves,Luciana Pereira,Paula A.A.P. Marques,Manuel Melle-Franco,Manuel Melle-Franco,Senentxu Lanceros-Méndez,Senentxu Lanceros-Méndez,Senentxu Lanceros-Méndez +11 more
TL;DR: In this article, the photocatalytic activity of two different pollutants, namely methylene blue and ciprofloxacin, was investigated using a computational study, focused on graphene (G) and graphene oxide (GO) interfaces with TiO2.
Journal ArticleDOI
Interfacial Interactions of Semiconductor with Graphene and Reduced Graphene Oxide: CeO2 as a Case Study
TL;DR: CeO2 is used as a model semiconductor to systematically explore the interaction of semiconductor with GR and reduced graphene oxide (RGO) with large-scale ab initio calculations, demonstrating that the interaction between CeO2 and RGO is much stronger than that between Ceo2 and GR due to the decrease of the average equilibrium distance between the interfaces.
References
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Journal ArticleDOI
Photocatalysis on TiO2 Surfaces - Principles, Mechanisms, and Selected Results
TL;DR: In this article, the authors focus on interfacial processes and summarize some of the operating principles of heterogeneous photocatalysis systems, including the electron transfer and energy transfer processes in photocatalytic reactions.
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Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
Xiaobo Chen,Samuel S. Mao +1 more
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First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
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The surface science of titanium dioxide
TL;DR: Titanium dioxide is the most investigated single-crystalline system in the surface science of metal oxides, and the literature on rutile (1.1) and anatase surfaces is reviewed in this paper.
Journal ArticleDOI
Graphene-based semiconductor photocatalysts
TL;DR: This critical review summarizes the recent progress in the design and fabrication of graphene-based semiconductor photocatalysts via various strategies including in situ growth, solution mixing, hydrothermal and/or solvothermal methods.