title: Computational approaches to the chemical conversion of carbon dioxide.
abstract: The conversion of CO₂ into fuels and chemicals is viewed as an attractive route for controlling the atmospheric concentration and recycling of this greenhouse gas, but its industrial application is limited by the low selectivity and activity of the current catalysts. Theoretical modeling, in particular density functional theory (DFT) simulations, provides a powerful and effective tool to discover chemical reaction mechanisms and design new catalysts for the chemical conversion of CO₂, overcoming the repetitious and time/labor consuming trial-and-error experimental processes. In this article we give a comprehensive survey of recent advances on mechanism determination by DFT calculations for the catalytic hydrogenation of CO₂ into CO, CH₄, CH₃OH, and HCOOH, and CO₂ methanation, as well as the photo- and electrochemical reduction of CO₂. DFT-guided design procedures of new catalytic systems are also reviewed, and challenges and perspectives in this field are outlined.
authors.affiliation: Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, PR China. chengdj@mail.buct.edu.cn
authors.forename: Daojian
authors.initials: D
authors.lastname: Cheng
authors.forename: Fabio R
authors.initials: FR
authors.lastname: Negreiros
authors.forename: Edoardo
authors.initials: E
authors.lastname: Aprà
authors.forename: Alessandro
authors.initials: A
authors.lastname: Fortunelli
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D003198:Computer Simulation; D004563:Electrochemistry; D008956:Models, Chemical; D055668:Photochemical Processes; D011789:Quantum Theory
chemical_list: D002245:Carbon Dioxide