Related papers: Structure of a model TiO2 photocatalytic interface
We present a detailed investigation of the structure and activity of extended defects namely monoatomic steps on (1x1)-TiO2(110). Specifically, the two most stable <001> and <1-11> step edges are considered. Employing an automated genetic…
OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H$_2$ molecules is among the final steps in the astrochemical reaction network starting…
Highly crystalline TiO2 nanostructures were prepared through a facile inorganic acid-assisted hydrothermal treatment of hexagonal-structured assemblies of nanocrystalline titiania templated by cetyltrimethylammonium bromide (Hex-ncTiO2/CTAB…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
Water dimer $(\text{H}_2\text{O})_2$ -- a vital component of the earth's atmosphere -- is an important prototypical hydrogen-bonded system. It provides direct insight into fundamental chemical and biochemical processes, e.g., proton…
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 discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is challenging due to conventional order parameters assuming…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…
To investigate excess-hydrolysis of titanium alkoxides, TiO2 powders were fabricated from titanium-tetra-isopropoxide using 6:1 and 100:1 H2O:Ti (r) ratios. Powders were dried and fired at a range of temperatures ( up to 800 C).…
Ultraviolet irradiation of ice is of great interest for understanding the chemistry in both atmospheric and astrophysical environments. In interstellar space, photodissociation of H2O molecules can be a driving force behind the chemistry on…