2021
DOI: 10.1021/acs.jpcc.1c01452
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Binding of CO and O on Low-Symmetry Pt Clusters Supported on Amorphous Silica

Abstract: We quantified the impact of support interactions on the binding and interaction energies of CO and O adsorbed on Pt 13 nanoclusters supported on amorphous silica surfaces through the use of density functional theory calculations. We used an accurate model for amorphous silica having two different surface silanol concentrations, corresponding to low (200 °C) and high (715 °C) surface pretreatment temperatures. We compared CO and O adsorbed on supported and freestanding Pt 13 clusters. We found that Pt 13 is hig… Show more

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Cited by 6 publications
(2 citation statements)
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“…We first modeled the KCC-1 700 support as an amorphous silica surface with an OH density of 1.69 nm −2 . 50,51 Single-site [Al−H] (II) was then created by systematically probing the reactivity of each of the silanol groups and their neighboring siloxane bridges. In the Catalytic Performance toward Formic Acid Dehydrogenation.…”
Section: Stability Of [Ru−h(co) ( Tbu Pn 3 P)]@[al−h(�si−o−) 2 ] (Iii)mentioning
confidence: 99%
See 1 more Smart Citation
“…We first modeled the KCC-1 700 support as an amorphous silica surface with an OH density of 1.69 nm −2 . 50,51 Single-site [Al−H] (II) was then created by systematically probing the reactivity of each of the silanol groups and their neighboring siloxane bridges. In the Catalytic Performance toward Formic Acid Dehydrogenation.…”
Section: Stability Of [Ru−h(co) ( Tbu Pn 3 P)]@[al−h(�si−o−) 2 ] (Iii)mentioning
confidence: 99%
“…catalyst III under non-inert conditions. We first modeled the KCC-1 700 support as an amorphous silica surface with an OH density of 1.69 nm –2 . , Single-site [Al–H] (II) was then created by systematically probing the reactivity of each of the silanol groups and their neighboring siloxane bridges. In the most stable configuration of II (Figure a, left), Al is tetra-coordinated in agreement with the 27 Al NMR results, with two shorter covalent Al–O bonds (1.73–1.74 Å) and one longer dative Al–O bond (2.18 Å) in addition to the Al–H bond.…”
Section: Introductionmentioning
confidence: 99%