Unique proton transfer and hydrogen evolution reaction at semi-disordered interfaces in confined spaces

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Chemistry

Background:

• Nanoconfinement significantly impacts interfacial phenomena, especially at solid-water interfaces.
• The semi-disordered nature of confined interfaces affects dynamic processes like catalysis and electrochemistry.

Purpose of the Study:

• To investigate interfacial reactions within graphene-confined environments using ab initio molecular dynamics.
• To elucidate atomic-scale mechanisms at the water-CaCl semi-disordered interface.

Main Methods:

• Ab initio molecular dynamics simulations.
• Machine learning techniques to develop potential functions for Ca-Cl systems.

Main Results:

• Non-uniform electronic density at the CaCl interface influences water molecule arrangement and stability.
• Strong Coulomb interactions induce significant proton transfer and hydrogen evolution reactions.
• Developed accurate potential functions for Ca-Cl systems with unconventional stoichiometry.

Conclusions:

• Fundamental insights into interfacial phenomena under nanoconfinement.
• Implications for designing advanced energy storage systems, batteries, and iontronic devices.