Related papers: Selecting between two transition states by which w…
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…
Possible mechanisms of overlimiting current in unsupported electrolytes, exceeding diffusion limitation, have been intensely studied for their fundamental significance and applications to desalination, separations, sensing, and energy…
The discovery of new topological electronic materials brings a chance to uncover novel physics and plays a key role in observing and controlling various intriguing phenomena. Up to now, many materials have been theoretically proposed and…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics. We show that static geometries of stoichiometric…
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…
We report on the electric-field-induced reversible metal-insulator transition (MIT) of the insulating LaAlO3 thin films observed in metal/LaAlO3/Nb-SrTiO3 heterostructures. The switching voltage depends strongly on the thickness of the…
Charge transfer plays the central role in chemisorption and chemical reactions at metal surfaces. The Somorjai group in Nano. Lett. {\bf 9}, 3930 (2009) has reported a chemicurrent, a flux of charge carriers in response to $\mathrm{H_2}$…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
Oxide heterostructures are of great interest both for fundamental and applicative reasons. In particular the two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ or LaTiO$_3$/SrTiO$_3$ interfaces displays many different physical…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
Controlling electronic population through chemical doping is one way to tip the balance between competing phases in materials with strong electronic correlations. Vanadium dioxide exhibits a first-order phase transition at around 338 K…
The effects of the oxidation atmosphere and crystal faces on the interface-trap density was examined by using constant-capacitance deep-level transient spectroscopy to clarify the origin of them. By comparing the DLTS spectra of the…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…