2023
DOI: 10.1021/acs.jpclett.3c00160
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Elucidation of the Active Site for the Oxygen Evolution Reaction on a Single Pt Atom Supported on Indium Tin Oxide

Abstract: Single-atom catalysts (SACs) have attracted attention for their high catalytic activity and selectivity, but the nature of their active sites under realistic reaction conditions, involving various ligands, is not well-understood. In this study, we use density functional theory calculations and grand canonical basin hopping to theoretically investigate the active site for the oxygen evolution reaction (OER) on a single Pt atom supported on indium tin oxide, including the influence of the electrochemical potenti… Show more

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Cited by 7 publications
(7 citation statements)
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“…Recently, it has been reported that Pt single atoms supported on indium tin oxide (ITO) would be covered by *O and *OH adsorbates to form a cationic PtO(OH) 4 species under oxygen evolution reaction (OER) conditions. 32 The heavy coverage of the Ocontaining adsorbates results from the relatively loose binding between Pt and ITO, which deviates significantly from that of bulk Pt and leads to an oxidation state of Pt as high as +2.66. This change in the chemical state of Pt is associated with a decrease of 0.3 V for the overpotential of the OER as compared to the model using a bare Pt SA.…”
Section: Challenges Limitations and How To Address Themmentioning
confidence: 99%
“…Recently, it has been reported that Pt single atoms supported on indium tin oxide (ITO) would be covered by *O and *OH adsorbates to form a cationic PtO(OH) 4 species under oxygen evolution reaction (OER) conditions. 32 The heavy coverage of the Ocontaining adsorbates results from the relatively loose binding between Pt and ITO, which deviates significantly from that of bulk Pt and leads to an oxidation state of Pt as high as +2.66. This change in the chemical state of Pt is associated with a decrease of 0.3 V for the overpotential of the OER as compared to the model using a bare Pt SA.…”
Section: Challenges Limitations and How To Address Themmentioning
confidence: 99%
“…Numerous studies have been conducted to explore the adsorbates that accumulate on catalyst surfaces under the reaction conditions. This line of research is crucial as these adsorbates can significantly alter the size and shape of the catalytic particles or clusters. In the case of CO 2 hydrogenation, hydroxyls and formates are commonly identified as the primary ligands that accumulate on the catalyst surface, with certain formates undergoing further hydrogenation to produce methoxy and methanol. However, the quantity and diversity of adsorbates on the surface can vary considerably, depending on the specific reaction conditions.…”
Section: Introductionmentioning
confidence: 99%
“…The eNRR involves multiple electron–proton steps and nitrogen-containing intermediates, making it an ideal probe reaction to understand the intrinsic relationship between the electron spin states and catalytic performance. Although some progress has been made in understanding the magnetic-catalytic relationship of this reaction, there is still a significant amount of fundamental knowledge to be discovered. , To date, single atoms have been dispersed on various suitable supports such as commonly used metal oxides, metals, metal–organic frameworks, and carbon-based materials. ,, At the same time, it is well-known that two-dimensional (2D) materials usually exhibit unique magnetic and electronic properties with high tunability, making them ideal substrates for anchoring single-atom. The newly emerging two-dimensional layered material of MoSi 2 N 4 has been synthesized by the chemical vapor deposition (CVD) method, and a large family of such monolayer structured materials is predicted .…”
mentioning
confidence: 99%
“…7,27−31 To date, single atoms have been dispersed on various suitable supports such as commonly used metal oxides, metals, metal−organic frameworks, and carbon-based materials. 16,32,33 At the same time, it is well-known that two-dimensional (2D) materials usually exhibit unique magnetic and electronic properties with high tunability, making them ideal substrates for anchoring single-atom. The newly emerging two-dimensional layered material of MoSi 2 N 4 has been synthesized by the chemical vapor deposition (CVD) method, and a large family of such monolayer structured materials is predicted.…”
mentioning
confidence: 99%