Computational Approaches to the Chemical Conversion of Carbon Dioxide

CATEGORY: CARBON CAPTURE
ChemSusChem, Volume 6, Issue 6, pages 944–965, June 2013
Computational Approaches to the Chemical Conversion of Carbon Dioxide
Prof. Dr. Daojian Cheng (1), Dr. Fabio R. Negreiros (2), Dr. Edoardo Aprà (3) and Dr. Alessandro Fortunelli (2)
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1 Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (P.R. China)
2 CNR-IPCF, Istituto per i Processi Chimico-Fisici (IPCF) del Consiglio Nazionale delle Ricerche (CNR) via G. Moruzzi 1, I-56124, Pisa (Italy)
3 William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, WA 99352 (USA)
chengdj@mail.buct.edu.cn
alessandro.fortunelli@cnr.it
Abstract
The conversion of CO₂ into fuels and chemicals is a promising route for controlling the atmospheric concentration and recycling of this greenhouse gas. Unfortunately, its utility is limited by the low selectivity and activity of current catalysts.
Theoretical modeling, in particular density functional theory (DFT) simulations, offers a powerful and effective tool to discover chemical reaction mechanisms and design new catalysts for the chemical conversion of CO₂. This can overcome the repetitious and time and labor consuming trial-and-error experimental processes. Authors review 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.
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