Related papers: Equivalent circuit model for electrosorption with …
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
The last few years have seen an explosion of interest in hydrodynamic effects in interacting electron systems in ultra-pure materials. One such material, graphene, is not only an excellent platform for the experimental realization of the…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
Absorption of electromagnetic energy by a material is a phenomenon that underlies many applied problems, including molecular sensing, photocurrent generation and photodetection. Commonly, the incident energy is delivered to the system…
Patterning the wettability of solid surfaces is a successful strategy to control the dropwise condensation of vapor onto partially wetting solid surfaces. We followed the condensation of water vapor onto electrowetting-functionalized…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…
We present an efficient fabrication method for absorptive microwave filters based on Eccosorb CR-124. Filters are fabricated from readily available parts and their cut-off frequency can be set by their length. They exhibit desirable…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
The adsorption of functional molecules on insulator surfaces is of great importance to molecular electronics. We present a systematical investigation of geometric and electronic properties of PTCDA and C60 on KBr(001) using DFT and…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…
Gas and moisture sensing devices leveraging the resistive switching effect in transition metal oxide memristors promise to revolutionize next-generation, nano-scaled, cost-effective, and environmentally sustainable sensor solutions. These…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…