Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

Navarro‐Ruiz, Javier; Poteau, Romuald; Gerber, Iann C.; Rosal, Iker del

doi:10.1002/9783527830169.ch7

Cited by 2 publications

(1 citation statement)

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“…This is a crucial point for the rationalization of catalytic results, which is often based on DFT, as we have seen in the case of Fe SA+NP /N−C catalysts for ORR. Finally, if we consider that the proposed synergies constitutes possibly only one explanation among others for the catalytic performances (e. g. coordination sphere of SAs, size of metal NPs, distance between SAs and NPs…), it is important to carry out, in complement of DFT calculations [105] and machine learning tool use, [106] operando/in‐situ studies on such complex systems to support the hypotheses put forward, as it has already been done in the case of SACs [97e] …”

Section: Discussionmentioning

confidence: 99%

Synergy Between Supported Metal Single Atoms and Nanoparticles and their Relevance in Catalysis

Serp

2023

ChemCatChem

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Catalytic active sites consisting in isolated metal single atoms can be found in enzymatic, homogenous and heterogeneous catalysts. In heterogeneous catalysis, single‐atom catalysts (SACs) may offer high reactivity and selectivity towards some reactions provided their local coordination environment and electronic properties are correctly tuned. These sites generally possess specific properties compared to metal nanoparticles or clusters. Because of the difficulty, inherent in supported catalysis, of preparing catalysts having a high homogeneity of active sites, these two species have had to coexist in many supported catalysts. If the current trend is often limited to comparing the reactivity of these two types of species, we will see in this mini‐review that for few years, work has highlighted a possible synergy between these species to improve catalytic performance. The different types of synergies are discussed, as well as challenges and opportunities for such catalysts in thermal‐, electro‐ and photo‐catalysis.

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Section: Discussionmentioning

confidence: 99%