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Heterogeneous Catalysis

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...

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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

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Published on: April 10, 2018

Two-dimensional Sc2N MXenes as efficient solid catalysts for CO2 adsorption and conversion: a density functional

Masoumeh Parto¹, Saeedeh Sarabadani Tafreshi¹, Nora H De Leeuw^2,3

¹Department of Chemistry, Amirkabir University of Technology, Tehran, Iran.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences

|April 16, 2026

Summary

Scandium nitride (Sc₂N) MXenes show strong CO₂ adsorption and catalytic potential for methane production. While efficient, potential surface poisoning requires further research for sustained performance in CO₂ capture and hydrogenation.

Keywords:

CO2 hydrogenation MXenes catalysis density functional theory

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

Materials Science
Catalysis
Computational Chemistry

Background:

Developing efficient catalysts for CO₂ capture and conversion is crucial for environmental sustainability.
MXenes, a class of 2D materials, offer tunable properties for various catalytic applications.
Scandium nitride (Sc₂N) MXenes have emerged as promising candidates for catalytic processes.

Purpose of the Study:

To investigate the catalytic activity of Sc₂N MXenes for CO₂ capture and hydrogenation to methane using theoretical calculations.
To elucidate the mechanism of CO₂ adsorption and hydrogenation on the Sc₂N surface.
To assess the stability and potential limitations of Sc₂N MXenes in catalytic applications.

Main Methods:

Density Functional Theory (DFT) calculations were used to determine adsorption energies and reaction pathways.
Ab initio molecular dynamics (AIMD) simulations were employed to assess thermal stability.
Charge density difference and Crystal Orbital Hamilton Population (COHP) analyses were performed to understand bonding interactions.

Main Results:

Sc₂N exhibits strong CO₂ adsorption (-3.627 eV), outperforming other MXenes and Pt(111).
CO₂ activation occurs via back-donation from Sc d-orbitals, forming activated CO₂δ- species.
The hydrogenation pathway to methane involves eight steps, with CH₂OH + H → CH₃OH being rate-determining (2.916 eV activation barrier).
Sc₂N effectively stabilizes key intermediates like COOH, HCOOH, and CH₂OH.
Potential surface poisoning by H and O atoms was identified as a limitation.

Conclusions:

Sc₂N MXenes demonstrate significant potential for CO₂ capture and hydrogenation to methane due to their strong adsorption and intermediate stabilization capabilities.
The material's thermal stability under ambient conditions is confirmed.
Further optimization strategies are needed to address potential surface poisoning and ensure sustained catalytic performance.