JSTOR Daily

Mechanistic insights into electrochemical reduction of CO₂ over Ag using density functional theory and transport models

Electrochemical reduction of CO₂ using renewable sources of electrical energy holds promise for converting CO₂ to fuels and chemicals. Since this process is complex and involves a large number of ...
Nature

Density functional theory articles from across Nature Portfolio

Density functional theory is computational technique used to predict the properties of molecules and bulk materials. It is a method for investigating the electronic structure of many-body systems and ...
Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
EurekAlert!

Impact of Ni particle size on CO2 activation and CO formation during reforming process: A density functional theory study

The pressing need for effective greenhouse gas emission reduction strategies has intensified the focus on converting CO 2 and methane (CH 4) into useful chemicals like syngas. The dry reforming of ...
Nanowerk

Understanding Density Functional Theory: A Comprehensive Guide

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...