Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2 C Monolayers
Roseley Almeida1,2, Amitava Banerjee2, Sudip Chakraborty2
1Instituto de Fisica, Universidade Federal da Bahia, Campus Universitario de Ondina, Salvador, BA, 40210340, Brazil.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 20, 2017
Summary
This study explores functionalized two-dimensional Aluminum Carbide (Al2C) monolayers for efficient water splitting via hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Doping with N, P, B, and S enhances catalytic activity, paving the way for advanced electrocatalysts.
Area of Science:
- Materials Science
- Computational Chemistry
- Electrochemistry
Background:
- Two-dimensional (2D) materials offer unique properties for catalysis.
- Efficient water splitting is crucial for clean energy production.
- Aluminum Carbide (Al2C) is an emerging 2D material with potential catalytic applications.
Purpose of the Study:
- To investigate the potential of pristine and functionalized 2D Al2C monolayers for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER).
- To assess the impact of doping with Nitrogen (N), Phosphorus (P), Boron (B), and Sulfur (S) on the catalytic activity of Al2C.
- To understand the electronic structure-property relationships governing the water splitting mechanism on these materials.
Main Methods:
- First-principles electronic structure calculations using the Density Functional Theory (DFT) framework.
- Calculation of adsorption energies and adsorption free energies for hydrogen and oxygen.
- Analysis of density of states (DOS), optical absorption spectra, and work function.
Main Results:
- Pristine and doped Al2C monolayers exhibit varying adsorption affinities for hydrogen and oxygen.
- Functionalization significantly influences the electronic structure and catalytic performance for HER and OER.
- Specific dopants show promising potential for enhancing water splitting efficiency.
Conclusions:
- Functionalized 2D Al2C monolayers are promising candidates for electrocatalysts in water splitting.
- The electronic structure, modulated by doping, plays a critical role in catalytic activity.
- Further research into these materials could lead to advancements in clean energy technologies.
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