Related papers: Understanding the pseudocapacitance of RuO2 from j…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
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…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…
The origin of the quasi two-dimensional behavior of PdCoO2 and PtCoO2 is investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
In this work, we investigated the electronic structure and the quantum capacitance of the functionalized MoS$_2$ monolayer. The functionalizations have been done by using different ad-atom adsorption on Mo$S_2$ monolayer. Density functional…
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen evolution reaction (OER). Using first principles…