Density Functional Theory (DFT) application on Single Atom Catalysts (SACs) for the electrochemical reduction of carbon dioxide

Density functional theory (DFT) is a quantum mechanics method that has been used by physicists, chemists and material scientists since the 1970s.It allows for the compution of important properties of materials and extract valuable information of chemical reactions.Chemical engineers and researchers use this method to enrich and justify their experimental findings, as well as discover new materials for various trending applications such as batteries, catalysis, photovoltaics and nanotechnology.One such important application is the electrochemical conversion of carbon dioxide intro high-valued products, such as methane and methanol.However, an adequate catalyst is needed to make this technology industrially feasable.This catalyst must selectively convert CO2 into one product, while minimizing the Abstract Density functional theory (DFT) computations apply to physics, chemistry, material science, and engineering.In chemical engineering, DFT identifies material structure and properties, and mechanisms for phenomena such as chemical reaction and phase transformation that are otherwise impossible to measure experimentally.Even though its practical application dates back only a decade or two, it is already a standard tool for materials modelling.Many textbooks and articles describe the theoretical basis of DFT, but it remains difficult for researchers to autonomously learn the steps to accurately calculate system properties.Here, we first explain the foundations of DFT in a way accessible to chemical engineers with little background in quantum mechanics or solidstate physics.Then, we introduce the basics of the computations and, for most of the rest of the article, we show how to derive physical characteristics of interest to chemical engineers: elastic, thermodynamic, and surface properties, electronic structure, and surface and chemical reaction energy.Finally, we highlight some limitations of DFT; since these calculations are approximations to the Schrödinger equation, their accuracy relies on choosing adequate exchange-correlation functions and basis sets.Since 1991, the number of articles WoS has indexed related to DFT has increased quadratically with respect to time and now numbers 15000.A bibliometric analysis of the top 10000 cited articles in 2018 and 2019 classifies them into four clusters: adsorption, graphene, and nanoparticles; ab initio molecular dynamics and crystal structure; electronic structure and optical properties; and total energy calculations and wave basis sets.

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