Related papers: Application of the density functional theory to th…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption energy at the center of the islet, and its bonding increases…
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…
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…
An extremely efficient ethanol fuel cell electrode is produced by combining the large surface area of vertically oriented and highly conductive few-layer graphene sheets with electrochemically deposited palladium nanoparticles. The…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
This paper presents new results which may constitute a breakthrough in the effort to develop fuel cells truly suitable for use in cars and trucks. For decades, researchers have known that the alkaline fuel cell (AFC) is much cheaper to…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…