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First Principle Studies to Tailor Graphene Through Synergistic Effect as a Highly Efficient Electrocatalyst for
Mohd Riyaz1, Shuchi Gupta2, Neetu Goel1
1Theoretical & Computational Chemistry group, Department of Chemistry and Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh, 160014, India.
Summary
This study designs efficient graphene electrocatalysts for the Oxygen Evolution Reaction (OER) by doping with sulfur and co-doping with boron and nitrogen. The optimized catalyst significantly reduces the overpotential required for water splitting and metal-air batteries.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- The Oxygen Evolution Reaction (OER) is critical for water splitting and metal-air batteries.
- Developing efficient electrocatalysts is key to overcoming OER challenges.
Purpose of the Study:
- To computationally design highly efficient graphene-based electrocatalysts for OER.
- To investigate the effects of doping with main group elements and co-doping on graphene's OER performance.
Main Methods:
- Density Functional Theory (DFT) computations were employed.
- Calculated free energy changes for four elementary OER steps.
- Investigated doping with Al, Si, P, S and co-doping with B and N.
Main Results:
- Sulfur-doped graphene exhibited the highest intrinsic efficiency.
- Co-doping with Boron (B) and Nitrogen (N) further enhanced catalytic activity.
- Achieved a low overpotential of 0.44 V due to synergistic effects.
Conclusions:
- Synergistic interactions between S, B, and N dopants create a highly efficient OER electrocatalyst.
- Modified graphene demonstrates significant potential for advancing water splitting and energy storage technologies.
