相关论文: Structure of a Water Monolayer on the Anatase TiO$…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
Photocatalytic water splitting reaction on TiO2 surface is one of the fundamental issues that bears significant implication in hydrogen energy technology and has been extensively studied. However, the existence of the very first reaction…
Water absorption and dissociation processes on pristine low-index TiO$_2$ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet (UV) activity of TiO2 and SrTiO3 in the 1970s, researchers…
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising…
Interfacial water on transition metal oxides such as TiO$_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that…
In the present work we investigate the photocatalytic hydrogen production (water splitting) activity of different Pt loaded TiO2 nanotube layers. Therefore, we fabricate free standing membranes and fix them in four different configurations:…
We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
Among the wide bandgap semiconductors, TiO$_{2}$ is the highly stable and cost-efficient semiconductor used for the different photocatalysis processes like water splitting, chemical waste degradation, anti-micro bacterial activities, and…
We show that when TiO$_2$ anatase (001) is exposed to hydrogen plasma that the pristine surface termination becomes unfavorable to another, slightly modified, surface. On this modified surface the topmost TiO$_2$ layer is intact but out of…
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 (110) surfaces were investigated using ab initio…
Using an organometallic precursor, TiO$_2$ coatings were fabricated on surfaces of quartz, zircon and rutile sands. X ray Diffraction, X ray Fluorescence, UV Vis spectroscopy and surface area measurement were used to characterise support…
Controlling the dissociation of single water molecule on an insulating surface plays a crucial role in many catalytic reactions. In this Letter, we have identified the enhanced chemical reactivity of ultrathin MgO(100) films deposited on…
We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…
Band engineering is employed thoroughly and targets technologically scalable photoanodes for solar water splitting applications. Complex and costly recipes are necessary, often for average performances. Here we report simple photoanode…
Photocatalytic water splitting represents a pivotal pathway for converting solar energy into chemical energy, with the core challenge lying in the design and optimization of photocatalysts [1] . TiO2, as a quintessential photocatalytic…
Titanium dioxide (TiO$_2$) thin films are commonly used as photocatalytic materials. Here, we enhance the photocatalytic activity of devices based on TiO$_2$ by combining nanostructured glass substrates with metallic plasmonic…