Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru

Abstract

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Electrochemical promotion of copper nanoparticles for the reverse water gas shift reaction

“…The single chamber CSTR-type quartz reactor was under ambient pressure and isothermal condition. The catalytic set-up was described earlier 46 and consisted of gas flow controllers, quartz reactor, gas analysis equipment, and a potentiostat–galvanostat. H 2 (Messer, 100%), CO 2 (Messer, 99.99%), and Ar (Messer, 100%) balance at 1.5 kPa, 1.5 kPa, and 97 kPa were fed to the reactor through three individual mass flow controllers (MFC, MKS Instruments).…”

Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

“…In our approach, the electrode and adsorbates, as well as the surface charge which tunes the electrochemical potential are described via DFT while the electrolyte and solvent are represented by the solution of the linearized Poisson-Boltzmann (PB) equation. 50,51 Previously, we have successfully applied this approach not only to the characterization of the electrochemical interface, 52,53 but also to the elucidation of reaction mechanisms at electrified interfaces such as the oxygen evolution reaction on CoOOH 54 or on iron doped graphenes 55 and even for the electrochemical promotion of catalysis, 56,57 demonstrating its great versatility.…”

Atomistic modeling of electrocatalysis: Are we there yet?

“…Indeed, the advantage of the combination of DFT with the linearized Poission-Boltzmann equation is that it can be applied to any charged system, while producing physically meaningful electronic energies. Hence, we have also applied it to investigate the origin of electrochemical promotion of catalysis (EPOC) phenomenon 146,147 and to study the effect and the role of adding a base in heterogeneous catalysis. 148…”