Revealing the nature of active sites in electrocatalysis

Garlyyev, Batyr; Fichtner, Johannes; Piqué, Oriol; Schneider, Oliver; Bandarenka, Aliaksandr S.; Calle‐Vallejo, Federico

doi:10.1039/c9sc02654a

Cited by 112 publications

(87 citation statements)

References 136 publications

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“…[14][15][16][17] To identify the chemical origin of breaking of scaling relations, we have carried out a projected crystal Hamilton population analysis (pCOHP) for all the intermediates, which has recently verified to be an important activity descriptor for computational screening studies ( Figure 5). 39 The bonding 11 population is represented in the right and antibonding population represented in left respectively. (Table S3) of 3 monolayers (3MLs).…”

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confidence: 99%

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

2020

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Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as the supporting material are scrutinized for their electrocatalytic activity towards oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) from first principle calculations. The detailed screening study has confirmed a breaking of scaling relationship between ORR/OER intermediates resulting in varied activity trends across the transition metal series. Group 9 and 10 transition metal based SACs are identified as potential catalyst candidates with platinum single atom offering bifunctional activity for OER and HER with diminished overpotentials. Ambient condition stability analysis of SACs confirmed a different extent of interaction towards oxygen and water compared to pristine phosphorene suggesting room for improving the stability of phosphorene via chemical functionalization.

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confidence: 99%

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

2020

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“…5(a) shows the reaction coordinate where the change in free energy (∆G) is plotted as a function of reaction progress when the reaction intermediates are adsorbed on top of uniform SrRuO3 without step edge geometry. It is observed that the reaction step from OH* → O* formation indicates the energetically favorable half OER pathway while the path step from O* → OOH* formation is found to be energetically unfavorable therefore indicating the reaction hindrance in this step [13,30]. On the other hand, Fig.…”

Section: Resultsmentioning

confidence: 90%

Enhanced electrocatalytic oxygen evolution activity in geometrically designed SrRuO3 thin films

Biswas

Shanker

Das

et al. 2020

Applied Surface Science

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For generation of sustainable, clean and highly efficient energy, the electrocatalytic oxygen evolution reaction represents an attractive platform, thus inviting immense research activities in recent years. However, designing the catalyst with enhanced electrocatalytic activity remains one of the major challenges. Here, we examined the oxygen evolution reaction activities of geometrically designed (with and without step-textured morphology) thin films of an electrocatalytically active correlated metallic SrRuO3 perovskite grown on c-and r-plane sapphire substrates. On c-plane sapphire, as compared to the uniform surface, the step-textured films endowed with active Ru-sites show remarkable decrease in the overpotential (∼25 mV). Interestingly, the behavior is opposite for the r-plane case, highlighting the significance of the active sites, in addition with the polar surface termination of selective crystal facets. Density functional theory calculation confirms the favorable energy reaction pathway for the active site dependent enhancement in OER. Our strategy might pave the way towards designing the surfaces of various oxide thin films for high performance energy conversion based devices.

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“…In this section we briefly summarize the parameters that need to be considered when selecting different anodic reactions instead of OER. In general, for electrocatalytic reactions an optimal balance between reaction kinetics, faradaic efficiency (FE) and selectivity needs to be established . Moreover, several important criteria that need to be considered are the following:…”

Section: Key Challenges For Alternative Oxidation Reactionsmentioning

confidence: 99%

Prospects of Value‐Added Chemicals and Hydrogen via Electrolysis

et al. 2020

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Cost is a major drawback that limits the industrial‐scale hydrogen production through water electrolysis. The overall cost of this technology can be decreased by coupling the electrosynthesis of value‐added chemicals at the anode side with electrolytic hydrogen generation at the cathode. This Minireview provides a directory of anodic oxidation reactions that can be combined with cathodic hydrogen generation. The important parameters for selecting the anodic reactions, such as choice of catalyst material and its selectivity towards specific products are elaborated in detail. Furthermore, various novel electrolysis cell architectures for effortless separation of value‐added products from hydrogen gas are described.

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Revealing the nature of active sites in electrocatalysis

Abstract: In this perspective, key aspects for the identification, design and optimization of active centers at the surface of electrocatalysts are analyzed.

Cited by 112 publications

References 136 publications

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

Enhanced electrocatalytic oxygen evolution activity in geometrically designed SrRuO3 thin films

Prospects of Value‐Added Chemicals and Hydrogen via Electrolysis

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