Finite-field DFTMD simulations of protonic double layer and beyond

Abstract:

The physical chemistry of electrified interfaces and ionic solutions plays a fundamental role in energy-related applications such as electrocatalysis, supercapacitors, fuel cells, and batteries. A realistic representation of these electrochemical systems requires treating electronic, structural, and dynamic properties on an equal footing. Density functional theory-based molecular dynamics (DFTMD) is perhaps the only approach that can provide a consistent atomistic description. 
 
Here, I will first discuss our recent progress in modelling the protonic double layer at metal-oxide/electrolyte interfaces using finite-field  DFTMD simulations. Then, this is followed by our new efforts to deploy its machine-learning version with the PiNN suite of programs.