Bulletin of the American Physical Society
APS March Meeting 2021
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session X19: Modeling the Electrochemical Interface and Aqueous Solutions
8:00 AM–10:48 AM,
Friday, March 19, 2021
Sponsoring Units: DCOMP DCP
Chair: Marivi Fernandez-Serra; Luana Pedroza, Univ Federal do ABC
Abstract: X19.00004 : First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods*
9:00 AM–9:36 AM
I will present recent developments in continuum solvation methods that enable simultaneously accurate treatment of solid surfaces and molecules in electrochemical interfaces. Additionally, by automatically equilibrating charge at a fixed electrochemical potential, new 'grand-canonical DFT' algorithms and software (JDFTx) facilitate realistic description of processes in these interfaces. Together, these methods enable first-principles prediction of electro- and photo-catalysis mechanisms for energy conversion, and of the surface structures and dynamics in battery materials. With clean prototypical electrochemical measurements as a benchmark, I will outline the present capabilities, pending challenges and necessary future developments in first-principles electrochemistry in a wide range of electrochemical environments.
*We acknowledge funding from the DOE Office of Nuclear Energy's Nuclear Energy University Programs under award number DE-NE0008946.
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