Eleonora Romeo (UB) — Beyond the thermodynamic picture: exploring the selectivity of electrocatalytic NO hydrogenation by means of the GC-DFT approach
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Check this Success Story at our LinkedIn: Beyond the thermodynamic picture: exploring the selectivity of electrocatalytic NO hydrogenation by means of the GC-DFT approach
💡A story about catalytic selectivity at the atomic level💡
📋"Beyond the thermodynamic picture: exploring the selectivity of electrocatalytic NO hydrogenation by means of the GC-DFT approach" by Eleonora Romeo (Universitat de Barcelona), Stephan Steinmann (École normale supérieure de Lyon), Francesc Illas (Universitat de Barcelona) and Federico Calle (UPV/EHU)
Electrocatalytic processes are key to develop sustainable energy technologies, but their behavior under realistic conditions is still unpredictable due to the influence of the applied potential, as it affects reaction pathways. One promising alternative approach is the Grand-Canonical Density Functional Theory (GC-DFT), which enables simulations at controlled potentials by adjusting the number of electrons dynamically, just like a potentiostat applying a specific potential.
🖥️ Thanks to RES supercomputers #MareNostrum5 from Barcelona Supercomputing Center, the team examined trends in activity and selectivity of NO hydrogenation to either NOH or NHO on nine late transition metals (Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au) across six different surface configurations.
The team investigated potential-dependent activation energies of NO hydrogenation, specifically analyzing the hydrogenation barrier of NO adsorbed on Cu(100) through two pathways: forming NOH (with hydrogen from the solution) and NHO (with hydrogen from the surface). The simulations yielded the following results:
🔹The overall catalytic trends studied with GC-DFT are the same as with traditional methods, reinforcing their validity.
🔹 The kinetic analysis reveals that applied potential influences the reaction when the transition state is treated as an electrochemical step (hydrogen from solution).
📸 The figure shows that results from GC-DFT simulations (b) are aligned with those obtained within the CHE model (a). Linear relation analysis (c) demonstrates that the transition state for *NOH is influenced by the applied potential, while the transition state for *NHO is likely not.
📋"Beyond the thermodynamic picture: exploring the selectivity of electrocatalytic NO hydrogenation by means of the GC-DFT approach" by Eleonora Romeo (Universitat de Barcelona), Stephan Steinmann (École normale supérieure de Lyon), Francesc Illas (Universitat de Barcelona) and Federico Calle (UPV/EHU)
Electrocatalytic processes are key to develop sustainable energy technologies, but their behavior under realistic conditions is still unpredictable due to the influence of the applied potential, as it affects reaction pathways. One promising alternative approach is the Grand-Canonical Density Functional Theory (GC-DFT), which enables simulations at controlled potentials by adjusting the number of electrons dynamically, just like a potentiostat applying a specific potential.
🖥️ Thanks to RES supercomputers #MareNostrum5 from Barcelona Supercomputing Center, the team examined trends in activity and selectivity of NO hydrogenation to either NOH or NHO on nine late transition metals (Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au) across six different surface configurations.
The team investigated potential-dependent activation energies of NO hydrogenation, specifically analyzing the hydrogenation barrier of NO adsorbed on Cu(100) through two pathways: forming NOH (with hydrogen from the solution) and NHO (with hydrogen from the surface). The simulations yielded the following results:
🔹The overall catalytic trends studied with GC-DFT are the same as with traditional methods, reinforcing their validity.
🔹 The kinetic analysis reveals that applied potential influences the reaction when the transition state is treated as an electrochemical step (hydrogen from solution).
📸 The figure shows that results from GC-DFT simulations (b) are aligned with those obtained within the CHE model (a). Linear relation analysis (c) demonstrates that the transition state for *NOH is influenced by the applied potential, while the transition state for *NHO is likely not.