NDLI: Heterogeneous catalytic conversion of CO<sub>2</sub>: a comprehensive theoretical review

Content Provider	Royal Society of Chemistry (RSC)
Author	Sun, Qiang Chan, Siew Hwa Li, Yawei
Copyright Year	2015
Abstract	The conversion of CO2 into fuels and useful chemicals has been intensively pursued for renewable, sustainable and green energy. However, due to the negative adiabatic electron affinity (EA) and large ionization potential (IP), the CO2 molecule is chemically inert, thus making the conversion difficult under normal conditions. Novel catalysts, which have high stability, superior efficiency and low cost, are urgently needed to facilitate the conversion. As the first step to design such catalysts, understanding the mechanisms involved in CO2 conversion is absolutely indispensable. In this review, we have summarized the recent theoretical progress in mechanistic studies based on density functional theory, kinetic Monte Carlo simulation, and microkinetics modeling. We focus on reaction channels, intermediate products, the key factors determining the conversion of CO2 in solid–gas interface thermocatalytic reduction and solid–liquid interface electrocatalytic reduction. Furthermore, we have proposed some possible strategies for improving CO2 electrocatalysis and also discussed the challenges in theory, model construction, and future research directions.
Starting Page	8663
Ending Page	8683
Page Count	21
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	7
Issue Number	19
Journal	Nanoscale
DOI	10.1039/c5nr00092k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Monte Carlo method Renewable energy Adiabatic process Ionization Electron affinity Density functional theory
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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