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Chapter 5

Theoretical Approach to Homogeneous Catalytic Reduction of CO2: Mechanistic Understanding to Build New Catalysts

Conversion of CO2 into liquid fuels and value-added fine chemicals has gained much attention in recent years to meet the ever-rising global energy demand and hence develop a sustainable solar fuel economy. This chapter enumerates feasible catalytic routes through which CO2 could be utilized as a C1 feedstock. First, we address CO2 functionalization catalysed by metal-free reagents and electrochemical CO2 reduction mediated by organocatalysts and heterogeneous metal surfaces. Next, the reaction pathways undertaken by homogeneous molecular catalysts are highlighted; in particular, non-noble earth-abundant 3d transition metal-based complexes. At the end, we discuss our recent three case studies on two-electron reduction of CO2, namely, CO2 reductive disproportionation to CO and CO32−, and CO2 hydrogenation to HCOO/HCOOH. Here, we emphasize how mechanistic insights obtained by computational investigations could provide important guidelines to design tailored CO2 reduction catalysts with higher efficiency and enhanced product selectivity.

Publication details


Print publication date
20 Oct 2020
Copyright year
2021
Print ISBN
978-1-78801-546-2
PDF eISBN
978-1-78801-584-4
ePub eISBN
978-1-78801-940-8
From the book series:
Energy and Environment Series