Publications by authors named "Egon Campos dos Santos"

Descriptors play a crucial role in electrocatalysis as they can provide valuable insights into the electrochemical performance of energy conversion and storage processes. They allow for the understanding of different catalytic activities and enable the prediction of better catalysts without relying on the time-consuming trial-and-error approaches. Hence, this comprehensive review focuses on highlighting the significant advancements in commonly used descriptors for critical electrocatalytic reactions.

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We provide experimental evidence that is inconsistent with often proposed Langmuir-Hinshelwood (LH) mechanistic hypotheses for water-promoted CO oxidation over Au-FeO. Passing CO and HO, but no O, over Au-γ-FeO at 25 °C, we observe significant CO production, inconsistent with LH mechanistic hypotheses. Experiments with HO further show that previous LH mechanistic proposals cannot account for water-promoted CO oxidation over Au-γ-FeO.

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Authentic surface structures under reaction conditions determine the activity and selectivity of electrocatalysts, therefore, the knowledge of the structure-activity relationship can facilitate the design of efficient catalyst structures for specific reactivity requirements. However, understanding the relationship between a more realistic active surface and its performance is challenging due to the complicated interface microenvironment in electrocatalysis. Herein, we proposed a standard research paradigm to effectively decipher the structure-activity relationship in electrocatalysis, which is exemplified in the CO electroreduction over SnO .

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Article Synopsis
  • Data mining in computational materials databases is increasingly used to discover new low-cost metal oxide (MO) electrocatalysts, but there are challenges in aligning data-driven predictions with experimental outcomes.
  • The study identifies Sb WO as a stable MO for oxygen reduction reactions (ORR) in acidic conditions but reveals unexpected instability under high-pH conditions, despite initial data suggesting otherwise.
  • Through advanced analysis, it is found that the surface of Sb WO changes during catalysis, forming a stable state that allows for effective ORR, highlighting the need for improved strategies that integrate both data mining and electrochemistry.
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Density functional theory predictions of binding energies and reaction barriers provide invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high accuracy, effects of band structure and coverage, as well as the local bond strength in both covalent and non-covalent interactions, must be reliably described and much focus has been put on improving functionals to this end. Here, we show that a correction from higher-level calculations on small metal clusters can be applied to improve periodic band structure adsorption energies and barriers.

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Glycerol electrolysis affords a green and energetically favorable route for the production of value-added chemicals at the anode and H production in parallel at the cathode. Here, a facile method for trapping Pt nanoparticles at oxygen vacancies of molybdenum oxide (MoO ) nanosheets, yielding a high-performance MoO /Pt composite electrocatalyst for both the glycerol oxidation reaction (GOR) and the hydrogen evolution reaction (HER) in alkaline electrolytes, is reported. Combined electrochemical experiments and theoretical calculations reveal the important role of MoO nanosheets for the adsorption of glycerol molecules in GOR and the dissociation of water molecules in HER, as well as the strong electronic interaction with Pt.

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The SCC-DFTB repulsion parameters based on the material science set () were redesigned to describe the structure and dynamic properties of bulk liquid water. The iterative Boltzman inversion (IBI) approach was applied by simultaneously correcting the O-H and O-O SCC-DFTB repulsion energy contribution to develop the new - and set of parameters. The water-matsci parameters provide O-O and O-H radial distribution functions in excellent agreement with available state-of-the-art experimental data.

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Electrochemical reactions depend on the electrochemical interface between the electrode surfaces and the electrolytes. To control and advance electrochemical reactions there is a need to develop realistic simulation models of the electrochemical interface to understand the interface from an atomistic point-of-view. Here we present a method for obtaining thermodynamic realistic interface structures, a procedure we use to derive specific coverages and to obtain ab initio simulated cyclic voltammograms.

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Self-consistent-charge density-functional tight-binding (SCC-DFTB) approximated method was employed to investigate the structural, mechanical and electronic properties of the zigzag and armchair nano-fibriform silica (SNTs) and their outer surface organic modified derivatives (MSNTs) with internal radii in the range of 8 to 36 Å. The strain energy curves showed that the nanotubes structures are energetically more stable compared to the respective sheet structures. External hydroxyl dihedral angles in silica nanotubes have small influence, about 0.

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Synopsis of recent research by authors named "Egon Campos dos Santos"

  • - Egon Campos dos Santos's recent research primarily focuses on advancing electrocatalysis by developing improved descriptors and understanding the structure-activity relationships that govern catalyst performance in various electrochemical reactions, especially CO oxidation and glycerol electrolysis.
  • - His work highlights discrepancies in traditional mechanistic understandings of electrocatalytic processes, advocating for data-driven approaches and experimental validation to enhance the reliability of catalyst identification and optimization in energy conversion and storage systems.
  • - Through a range of novel methodologies, including data mining and theoretical modeling, Campos dos Santos has contributed valuable insights into the design of stable electrocatalysts and the accurate prediction of binding energies, significantly enhancing the field's understanding of catalytic mechanisms and material properties.