Structure of a model TiO2 photocatalytic interface
Hadeel Hussain,Hadeel Hussain,Gabriele Tocci,T. Woolcot,Xavier Torrelles,Chi L. Pang,D. S. Humphrey,Chi Ming Yim,David C. Grinter,Gregory Cabailh,O. Bikondoa,Robert Lindsay,Jörg Zegenhagen,Angelos Michaelides,Geoff Thornton +14 more
Reads0
Chats0
TLDR
In this paper, the interfacial structure between liquid water and a rutile TiO2(110) surface pre-characterized at the atomic level was investigated using scanning tunnelling microscopy and surface X-ray diffraction.Abstract:
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile single-crystal TiO2(110) interface with water. This has provided an atomic-level understanding of the water-TiO2 interaction. However, nearly all of the previous studies of water/TiO2 interfaces involve water in the vapour phase. Here, we explore the interfacial structure between liquid water and a rutile TiO2(110) surface pre-characterized at the atomic level. Scanning tunnelling microscopy and surface X-ray diffraction are used to determine the structure, which is comprised of an ordered array of hydroxyl molecules with molecular water in the second layer. Static and dynamic density functional theory calculations suggest that a possible mechanism for formation of the hydroxyl overlayer involves the mixed adsorption of O2 and H2O on a partially defected surface. The quantitative structural properties derived here provide a basis with which to explore the atomistic properties and hence mechanisms involved in TiO2 photocatalysis.read more
Citations
More filters
Journal ArticleDOI
Fundamentals of TiO2 Photocatalysis: Concepts, Mechanisms, and Challenges.
TL;DR: Details of the photochemistry of three important molecules (oxygen, water, methanol) on the model TiO2 surfaces are presented, in an attempt to unravel the relationship between charge/energy transfer and bond breaking/forming inTiO2 photocatalysis.
Journal ArticleDOI
Photocatalysis: Basic Principles, Diverse Forms of Implementations and Emerging Scientific Opportunities
TL;DR: A broad overview of the field of photocatalysis can be found in this paper, where a detailed analysis of simple and integrated photocatalytic systems are presented. But the authors focus on the roles played by surface and interface chemical phenomena.
Journal ArticleDOI
Reversible and cooperative photoactivation of single-atom Cu/TiO2 photocatalysts
Byounghoon Lee,Sunghak Park,Minho Kim,Arun Kumar Sinha,Seong Chan Lee,Euiyeon Jung,Woo Je Chang,Kug-Seung Lee,Jeong Hyun Kim,Sung-Pyo Cho,Hyungjun Kim,Ki Tae Nam,Taeghwan Hyeon +12 more
TL;DR: The atomic-level design and synthetic strategy provide a platform that facilitates valence control of co-catalyst copper atoms, reversible modulation of the macroscopic optoelectronic properties of TiO2 and enhancement of photocatalytic hydrogen generation activity, extending the boundaries of conventional heterogeneous catalysts.
Journal ArticleDOI
Synthesis of Particulate Hierarchical Tandem Heterojunctions toward Optimized Photocatalytic Hydrogen Production.
TL;DR: A hierarchical hollow black TiO2 /MoS2 /CdS tandem heterojunction photocatalyst, which allows broad-spectrum absorption, thus delivering enhanced hydrogen evolution performance is designed and synthesized, and provides new ways for synthesizing particulate photocatalysts with high efficiencies.
Journal ArticleDOI
Engineering the Atomic Interface with Single Platinum Atoms for Enhanced Photocatalytic Hydrogen Production.
Yuanjun Chen,Shufang Ji,Wenming Sun,Yongpeng Lei,Qichen Wang,Ang Li,Wenxing Chen,Gang Zhou,Zedong Zhang,Yu Wang,Lirong Zheng,Qinghua Zhang,Lin Gu,Xiaodong Han,Dingsheng Wang,Yadong Li +15 more
TL;DR: Experimental results and density functional theory calculations demonstrate that Pt-O-Ti 3+ atomic interface effectively facilitates photogenerated electrons to transfer from Ti 3+ defective sites to single Pt atoms, thereby enhancing the separation of electron-hole pairs.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Electrochemical Photolysis of Water at a Semiconductor Electrode
Akira Fujishima,Kenichi Honda +1 more
TL;DR: Water photolysis is investigated by exploiting the fact that water is transparent to visible light and cannot be decomposed directly, but only by radiation with wavelengths shorter than 190 nm.
Related Papers (5)
Electrochemical Photolysis of Water at a Semiconductor Electrode
Akira Fujishima,Kenichi Honda +1 more