Theoretical study on the carbon nanomaterial-supported Pt complex electrocatalysts for efficient and selective...

Area of Science:

• Electrochemistry
• Materials Science
• Catalysis

Background:

• The chlor-alkali process traditionally uses dimensionally stable anodes (DSA) for chlorine production.
• Existing DSA technology faces limitations, necessitating the development of alternative electrocatalysts for the chlorine evolution reaction (CER).
• Platinum tetra-phenyl porphyrins supported on advanced carbon nanomaterials are explored as novel electrocatalyst candidates.

Purpose of the Study:

• To theoretically investigate the electrocatalytic activity of graphene- and carbon nanotube-supported platinum tetra-phenyl porphyrins for CER.
• To evaluate the potential of these novel materials as alternatives to conventional DSA in the chlor-alkali process.

Main Methods:

• Density functional theory (DFT) calculations were employed to model and analyze the catalytic performance.
• Electronic structure analyses were conducted to understand the interaction mechanisms between the catalyst, support, and reactants.
• Thermodynamic overpotentials and reaction barriers for both chlorine evolution and oxygen evolution were computed.

Main Results:

• The supported platinum porphyrin electrocatalysts demonstrated significant CER activity with low thermodynamic overpotentials (0.012–0.028 V) via a Cl* pathway.
• Electronic structure analysis revealed strong Pt-Cl interactions due to electron transfer from the carbon support to adsorbed chlorine through the platinum center.
• High selectivity towards CER was observed, attributed to substantial overpotentials and reaction barriers for the competing oxygen evolution process.

Conclusions:

• Graphene- and carbon nanotube-supported platinum porphyrins exhibit promising electrocatalytic properties for the chlorine evolution reaction.
• These novel materials offer high activity and selectivity, suggesting their potential as efficient alternatives to current DSA.
• The findings provide a foundation for designing advanced CER electrocatalysts utilizing emerging carbon nanomaterials.