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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...

Catalysis

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The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.

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Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Evolution from Monolayers to Two-Dimensional Heterostructures for Enhanced Hydrogen Evolution Reaction: A Theoretical

Xiaoxiang Hu¹, Zhiwang Sun¹, Dongsheng Hu¹

¹Key Laboratory of Plateau Oxygen and Living Environment of Xizang Autonomous Region, College of Science, Xizang University, Lhasa 850000, China.

Molecules (Basel, Switzerland)

|June 26, 2026

Summary

This summary is machine-generated.

This study explores two-dimensional heterostructures for efficient hydrogen evolution reactions. Several MXene-TMD heterostructures show promising catalytic activity, guided by work function differences for catalyst design.

Keywords:

MXenes TMDs electrocatalytic first-principle calculations van der Waals heterostructures

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Published on: July 18, 2025

Area of Science:

Materials Science
Catalysis
Computational Chemistry

Background:

Two-dimensional heterostructures offer unique interfacial effects for electrocatalysis.
MXenes and TMDs are promising candidates for advanced catalyst design.

Purpose of the Study:

To investigate the potential of MXene-TMD heterostructures for hydrogen evolution reactions (HER).
To understand the relationship between electronic properties and catalytic performance.
To provide theoretical insights for designing efficient HER catalysts.

Main Methods:

First-principles density functional theory (DFT) calculations were employed.
Systematic investigation of binding energies, structural stability, and electronic structures.
Evaluation of hydrogen adsorption Gibbs free energy for HER activity.

Main Results:

All constructed heterostructures demonstrated good thermodynamic stability and favorable electronic properties.
SnS₂/Ti₂CO₂, SnSe₂/Ti₂CO₂, SnTe₂/Ti₂CO₂, and SnTe₂/Zr₂CO₂ exhibited excellent HER activity.
Work function difference was identified as a descriptor for catalytic performance.

Conclusions:

The study provides theoretical guidance for designing advanced 2D HER catalysts.
The findings contribute to the development of sustainable energy conversion technologies.
Experimental validation is needed to confirm the predicted catalytic activity.