A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite–water interface

Abstract

Photoelectrochemical (PEC) splitting of water to make hydrogen is a promising clean-energy technology. Oxygen evolution reaction (OER) largely determines the energy efficiency in PEC water-splitting. Hematite, which is a cheap...

Dynamic Surface Chemistry of Catalysts in Oxygen Evolution Reaction

“…State‐space modeling (SSM) is known in control theory to simulate complex, interdepending systems. Sinha et al [ 97 ] presented a multiscale computational model to elucidate the mechanism of the OER at the hematite–water interface. The model connected the thermodynamics and kinetics of elementary charge transfer reactions in OER to kinetics of OER at laboratory length and timescales.…”

Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

“…A realistic description of the reaction medium and conditions in modelling studies has been currently emphasized across the eld of catalysis. [27][28][29][30][31][32][33][34][35][36][37][38][39][40] The importance of including an explicit representation of the EDL and accounting for the reaction conditions in mechanistic studies of the electrocatalytic CO 2 RR has been emphasized in recent literature. 14,15,41,42 However, most mechanistic studies assume facile mass transport of CO 2 from the bulk phase to the surface via the EDL.…”

Cation Overcrowding Effect on the Oxygen Evolution Reaction

“…In turn, the EDL is influenced by interfacial reactions in that the surface charge density is a function of the coverages of reaction intermediates, which are the output of the microkinetic model. A consistent treatment of these models is a necessity for deciphering how electrolyte cations influence the OER and is also a unique feature of this work in comparison with similar models for the OER 30 − 32 and other electrocatalytic reactions. 33 − 35 …”