Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

Abstract

Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps involved in the mechanism of the CO2 hydrogenation reaction. Nowadays, DFT computational studies for the catalytic hydrogenation of CO2 are becoming very popular. Therefore, this article is focused on a comprehensive review of the DFT studies in thermocatalytic hydrogenation of CO2 at the gas‐surface interface and discusses three aspects: 1) processes taking place on the surfaces and facets of transition metal heterogeneous catalysts, 2) adsorption of CO2 on surfaces of different transition metals; 3) current understanding of reaction mechanisms taking place on the catalytic surface for the production of different compounds. A detailed schematic overview of the possible CO2 hydrogenation mechanisms and DFT simulations presented here will enhance the current understanding of the CO2 catalytic hydrogenation.

Highly Efficient CO2 to CO Transformation over Cu‐Based Catalyst Derived from a CuMgAl‐Layered Double Hydroxide (LDH)

“…The in‐situ DRIFTS study clearly confirms that RWGS reaction over the as‐obtained 0.3CuMgAl‐LDH‐400 proceeds via formate as the intermediate. The in‐situ DRIFTS study clearly confirms that RWGS reaction over the as‐obtained 0.3CuMgAl‐LDH‐400 proceeds via formate as the intermediate, in consistent with the previous theoretical studies on CO2 hydrogenation on Cu(111) [6,55–57] …”

A Highly Selective and Stable Ruthenium‐Nickel Supported on Ceria Catalyst for Carbon Dioxide Methanation

“…Most atmospheric scientists are now convinced that this climate change results mainly from the anthropogenic enhancement of the greenhouse effect caused by ever‐increasing levels of carbon dioxide and other “greenhouse gases”. The ambient air concentration of CO 2 in the atmosphere has been increasing from its preindustrial times value of 280 ppm to exceed the 400 ppm during the last decade [1] . Various strategies have been proposed to reduce the carbon dioxide concentration in the atmosphere, such as the carbon capture and storage [2] or the conversion into other useful products [3]…”

Advances in Metal Phthalocyanine based Carbon Composites for Electrocatalytic CO2 Reduction

“…For CO 2 methanation, catalysts based on Ru-, Fe-, Ni-, Co-, and Mo-are the most effective, which can form formic acid. [23][24][25] In recent decades, researchers everywhere have made significant progress in the research and development of various catalysts (metals, oxides, molecular complexes, etc.). The most attractive catalytic materials for researchers are composite materials derived from metal phthalocyanine complexes.…”