Related papers: Selecting between two transition states by which w…
Oxygen (O2) adsorbed on metal oxides is important in catalytic oxidation reactions, chemical sensing, and photocatalysis. Strong adsorption requires transfer of negative charge from oxygen vacancies (VOs) or dopants, for example. With…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Many two-dimensional (2D) semiconductors represented by transition metal dichalcogenides have tunable optical bandgaps in the visible or near IR-range standing as a promising candidate for optoelectronic devices. Despite this potential,…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
We propose that the pseudogap state observed in the transition metal oxides can be explained by a three-dimensional flux state, which exhibits spontaneously generated currents in its ground state due to electron-electron correlations. We…
Reversible resistive switching between high-resistance and low-resistance states in metal-oxide-metal heterostructures makes them very interesting for applications in random access memories. While recent experimental work has shown that…
We have demonstrated that the evolution of the two-dimensional electron gas (2DEG) system at an interface of metal and the model topological insulator (TI) Bi$_2$Se$_3$ can be controlled by choosing an appropriate kind of metal elements and…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…
Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…
The novel electronic properties emerging at interfaces between transition metal oxides, and in particular the discovery of conductivity in heterostructures composed of LaAlO$_3$ (LAO) and SrTiO$_3$ (STO) band insulators, have generated new…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction…
Water dissociation is of fundamental importance in scientific fields and has drawn considerable interest in diverse technological applications. However, the high activation barrier of breaking the O-H bond within the water molecule has been…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H 2 O ads and OH ads adsorbates are found to arrange…