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O: Fachverband Oberflächenphysik

O 27: Solid-Liquid Interfaces: Reactions and Electrochemistry I

O 27.5: Vortrag

Dienstag, 18. März 2025, 11:30–11:45, H4

Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor — •Amy Wuttke and Alexander Bagger — Department of Physics, Technical University of Denmark

Electrochemical synthesis routes offer a sustainable alternative to conventional fossil-based processes for producing chemical commodities. An example is the crucial fertiliser urea (CO(NH₂)₂), that can be synthesised by co-reducing CO₂ and nitrite (NO₂⁻) on transition metal surfaces [1]. This reaction also serves as a model system for studying electrochemical CN-coupling. However, achieving high selectivity toward urea remains a significant challenge due to the complexity of competing reaction pathways.

In this talk, a predictive framework for urea selectivity is presented based on adsorption energies as descriptors without referring to a full reaction mechanism [2]. Using Density Functional Theory, we calculated 10 adsorption energies as potential descriptors on 19 transition metal surfaces. Through Principal Component Analysis, this high-dimensional dataset is reduced to two key descriptors: *H and *O adsorption energies. Our findings demonstrate that these descriptors effectively explain urea selectivity on transition metals, offering a simplified approach to guide catalyst design.

[1] M. Shibata et al., J. Electrochem. Soc., 145(2), 595-600 (1998), doi: [10.1149/1.1838309].

[2] A. Wuttke and A. Bagger, Predicting Electrocatalytic Urea Synthesis Using a Two-Dimensional Descriptor, in review. Research Square Preprint, Jul. 17, 2024, doi: [10.21203/rs.3.rs-4749942/v1].

Keywords: DFT; Adsorption energies; Urea synthesis; CN coupling; Electrocatalysis