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
Internal follow-up group
Related publications and other outputs
- 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
- Adiabatic versus non-adiabatic electron transfer at 2D electrode materials (2021) Liu, Dan-Qing; et al.; A1; OA
- Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction (2021) Verma, Anand M.; et al.; A1; OA
- Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians (2021) Melander, Marko M.; A2; OA
- Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters (2019) Kauppinen, Minttu M.; et al.; A1; OA
