Catalytic and electrocatalytic oxidation of biomass-derived polyols at the liquid-solid interfaces (OxiCat)
Main funder
Funder's project number: 317739
Funds granted by main funder (€)
- 486 492,00
Funding program
Project timetable
Project start date: 01/09/2018
Project end date: 31/08/2022
Summary
This project focuses on selective oxidation and electro-oxidation of polyacohol, in particular glycerol, over transition metal surfaces in liquid phase employing density functional theory calculations, microkinetic modeling and Kinetic Monte Carlo. The project aims at identifying key parameters that control activity and selectivity of studied materials which will open the pathway for designing improved catalytic materials
Principal Investigator
Primary responsible unit
Follow-up groups
Related publications and other outputs
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- Constant inner potential DFT for modelling electrochemical systems under constant potential and bias (2024) Melander, Marko M.; et al.; A1; OA
- Cations Determine the Mechanism and Selectivity of Alkaline Oxygen Reduction Reaction on Pt(111) (2023) Kumeda, Tomoaki; et al.; A1; OA
- Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au25-Based Nanoclusters (2023) López-Estrada, Omar; et al.; A1; OA
- Theoretical advances in understanding the active site microenvironment toward the electrocatalytic nitrogen reduction reaction in aqueous media (2023) Wu, Tongwei; et al.; A2; OA
- 1H NMR global diatropicity in copper hydride complexes (2022) López-Estrada, Omar; et al.; A1; OA
- Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD : Anomalous Temperature Distributions from Commonly Used Thermostats (2022) Korpelin, Ville; et al.; A1; OA
- Coadsorption of NRR and HER Intermediates Determines the Performance of Ru-N4 toward Electrocatalytic N2 Reduction (2022) Wu, Tongwei; et al.; A1; OA
- Mechanistic Origins of the pH Dependency in Au-Catalyzed Glycerol Electro-oxidation : Insight from First-Principles Calculations (2022) Verma, Anand M.; et al.; A1; OA
- Reducing the Irreducible : Dispersed Metal Atoms Facilitate Reduction of Irreducible Oxides (2022) Korpelin, Ville; et al.; A1; OA
- Selective Acrolein Hydrogenation over Ligand-Protected Gold Clusters : A Venus Flytrap Mechanism (2022) Mammen, Nisha; et al.; A1; OA
