3 papers
physics.chem-ph2025
Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite Interfaces
Sruthy K. Chandy, Mauricio Lopez Luna, Nykita Z. Rustad +6
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison t…
physics.chem-ph2020
The Critical Role of Thermal Fluctuations for Electrocatalytic Metal Surface Properties and CO Binding Trends
Wan-Lu Li, Christianna N. Lininger, Valerie Vaissier Welborn +4
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevan…
physics.chem-ph2019
Interplay of Water and a Supramolecular Capsule for Catalysis of Reductive Elimination Reaction from Gold
Valerie Vaissier Welborn, Wan-Lu Li, Teresa Head-Gordon
Supramolecular assemblies have gained tremendous attention due to their apparent ability to catalyze reactions with the efficiencies of natural enzymes. Using Born-Oppenheimer mole…