Computational catalysis on the conversion of CO2 to methane—an update
Prince Joby1, Yesaiyan Manojkumar2, Antony Rajendran3, Rajadurai Vijay Solomon1()
1. Department of Chemistry, Madras Christian College (Autonomous), (Affiliated to the University of Madras), Chennai 600059, “Tamil Nadu”, India 2. Department of Chemistry, Bishop Heber College, Tiruchirappalli 620017, “Tamil Nadu”, India 3. Department of Chemistry, Mepco Schlenk Engineering College (Autonomous), Sivakasi 626005, “Tamil Nadu”, India
The reliance on fossil fuels intensifies CO2 emissions, worsening political and environmental challenges. CO2 capture and conversion present a promising solution, influenced by industrialization and urbanization. In recent times, catalytic conversion of CO2 into fuels and chemical precursors, particularly methane, are gaining traction for establishing a sustainable, carbon-neutral economy due to methane’s advantages in renewable energy applications. Though homogeneous and heterogeneous catalysts are available for the conversion of CO2 to methane, the efficiency is found to be higher in heterogeneous catalysts. Therefore, this review focuses only on the heterogeneous catalysts. In this context, the efficient heterogeneous catalysts with optimum utility are yet to be obtained. Therefore, the quest for suitable catalyst for the catalytic conversion of CO2 to CH4 is still continuing and designing efficient catalysts requires assessing their synthetic feasibility, often achieved through computational methods like density functional theory simulations, providing insights into reaction mechanisms, rate-limiting steps, catalytic cycle, activation of C=O bonds and enhancing understanding while lowering costs. In this context, this review examines the conversion of CO2 to CH4 using seven distinct types of catalysts, including single and double atom catalysts, metal organic frameworks, metalloporphyrins, graphdiyne and graphitic carbon nitrite and alloys with some case studies. The main focus of this review is to offer a detailed and extensive examination of diverse catalyst design approaches and their utilization in CH4 production, with a specific emphasis on computational aspects. It explores the array of design methodologies used to identify reaction pathways and investigates the critical role of computational tools in their refinement and enhancement. We believe this review will help budding researchers to explore the possibilities of designing catalysts for the CO2 to CH4 conversion from computational framework.
. [J]. Frontiers of Chemical Science and Engineering, 2024, 18(11): 132.
Prince Joby, Yesaiyan Manojkumar, Antony Rajendran, Rajadurai Vijay Solomon. Computational catalysis on the conversion of CO2 to methane—an update. Front. Chem. Sci. Eng., 2024, 18(11): 132.
The bonding ability of single metal atoms on the supports shows good stability for many chemical processes. In the case of the Pt1/FeOx catalyst, Pt atoms are present on FeOx, forming Pt-O-Fe structures, indicating its catalytic stability [100].
The metal atom bonded with exposed sites on the support causes the charge transfer between metal atoms and the support due to differences in chemical potentials. Depending on the charge of the metal atom, the efficiency of the charge transfer increases [100].
Occupying a single atom at particular sites selectively imposes a constraint on the formation of multimetal active sites, thereby limiting its efficiency [143].
MOFs
The efficient catalysis process attributed to MOFs is mainly because of their porous structure. Such tunability in the porous structure helps in designing MOFs that can encapsulate various functional groups into ligands [158].
In photocatalysis, MOFs can be used as carriers for photocatalytically active species, which act as a medium in the ligand-to-cluster charge transfer process [158] .
MOFs possess high surface area, having active metal centers. The higher surface facilitates convenient access for species like O2, while the active metal centers serve as the sites for catalytic reactions to occur [158].
MOF derivatives (reduced graphene oxide, heteroatom-doped) demonstrate greater stability, even in extreme conditions [159].
Pristine MOFs (MOFs with TMs and elements like C, H, O, N) exhibit lower stability in highly acidic or alkaline conditions [159].
Metalloporphyrins
In the review done by Zou et al., it is can be noted that the metalloporphyr-in catalysts that were discussed have higher activity and stability for CO2 reduction process [117].
The effective π-conjugation involved in the porphyrin ring results in higher charge transfer rate for metalloporphyr-ins [117].
Metalloporphyrins are said to have high surface area containing open cobalt centers which are arranged to form channel walls that can capture CO2 [119].
Since they fall in the category of MOFs it is understood that they possess structures having tunable pore sizes which provides more options in creating new CO2 capture materials [119].
The drawback existing for metalloporphyrin is that they will get decomposed in the presence of oxidants in the medium [160].The synthesis of CMPs from metalloporphyrins faces challenges due to hindered polymerization of porphyrin rings via direct covalent linkages and steric hindrance present between porphyrin molecule, making morphology control difficult [70].
g-C3N4
It is depicted that g-C3N4 is said to exhibit high thermal and chemical stability because of its N-bridged tri-s-triazine based structure and the van der Waals interaction found between the g-C3N4 single layers [127].
It is observed that efficient charge transfer is found in direct Z-scheme and type II g-C3N4 heterostructures due to the efficient separation of photogenerated charge carriers (electron-hole pairs) [128].
Many novel nanorstructured g-C3N4 based photocatalysts show high surface area indicating the exposed reactive sites existing within the catalyst [127].
The highly tunable porous nature of g-C3N4 creates new possibilities in designing catalysts with improved surface reactivity [127].
Bulk g-C3N4 show low photocatalytic efficiency because of certain disadvantages associated with g-C3N4 which are the high electron-hole recombination rate, slow surface reaction kintetics, low charge mobility which disturb the electron delocalization. These defects can be confronted by introducing altrations to g-C3N4 thereby increasing its catalytic activity [127].
GDY
GDY is reported as the efficient support which has an enhanced catalytic activity and higher stability than other carbon allotropes [137].
The adsorption of TM atoms can modify the electronic structures of GDY which results in a charge transfer between adsorbed TM atom and GDY redistributing the electrons in s, p, and d-orbitals of the TM atoms [137].
The large surface area of GDY indicates its ability to accommodate metal ions like lithium showing their ability to be used as energy storage devices [137].
GDY possess a 2D porous framework which has the ability to separate mixed gases. Based on the number of acetylenic linkages the pore size of the triangular pores are determined which allows selective permeation of molecules with different sizes [137].
There are particular drawbacks that observed during modications on GDY which are given as follows: difficulty in controlling the quantity of the doped elements, maintaining the quality of GDY during modification process is difficult [161].
DACs
DACs are introduced as the extension of SACs to increase the active sites and single-atom loading [144].
DACs possess the feature of synergistic catalysis which has the advantage of higher atom utilization and has higher performance in CO2 reduction than SACs [147].
Among the DACs heteronulcear DACs (with two different metal atoms) are more advantageous than the homonuclear DACs (with two same metal atoms) [142].
The primary challenge with DACs lies in the precise control of metal dimers, complicating experimental studies and making them more challenging [143]. Hence new techniques for the control in synthesis of DACs are being developed.
Alloys in catalysis
SAAs provide a simplified way for rational designing of catalyst which bridges the structural and pressure gaps between ultra-high vacuum and industrially relevant conditions [162].
They were able to address other issues such as CO poisoning, resistance to coking, and achieving high activity alongside exceptional selectivity indicates the uniqueness of SAAs [162].
Alloys offer a significant advantage by providing access to multifunctional active sites required for complex reactions and those with selectivity challenges [163].
Ternary alloy systems pose challenges for high throughput screening due to complex compositional and geometric characteristics, unlike binary systems. Computational demands and time increase significantly due to the involvement of three elements [163].
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