Water Adsorption on Platinum Dioxide and Dioxygen Complex: Matrix Isolation Infrared Spectroscopic and Theoretical Study of Three PtO<sub>2</sub>–H<sub>2</sub>O Complexes

Gong, Yu; Zhou, Mingfei

doi:10.1002/cphc.201000104

Cited by 12 publications

(5 citation statements)

References 83 publications

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“…The presence of adsorbed OH-H 2 O complexes on oxidized noble metals has been reported experimentally and through DFT analysis in several publications. [56][57][58][59] Kan et al 56 studied the adsorption of water on a PdO(101) thin film using temperature-programmed desorption measurements and DFT calculations. They found that water desorbs from a multilayer which appears to be stabilized by direct interactions with the oxidized surface and that the HO-H 2 O complex is highly favored at low water coverages along the coordinatively unsaturated Pd atoms.…”

Section: Resultsmentioning

confidence: 99%

Molecular dynamics simulations of surface oxide–water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Callejas-Tovar

Balbuena

2011

Phys. Chem. Chem. Phys.

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Classical molecular dynamics simulations of the interactions of water with oxidized Pt(111) and Pt/PtCo/Pt(3)Co(111) surfaces are performed by modeling water with the CF1 central force model that allows molecular dissociation and therefore the presence of other intermediates of the oxygen reduction reaction different from atomic oxygen. It is found that the water-surface oxide interactions do not affect the overall structure of the catalyst represented by an extended periodic slab. However, such interactions are affected by changes in the electrochemical potential which are simulated by higher values of the surface and atomic oxygen charges at increased oxygen coverage. Thus, electrochemical potential as well as the presence of protons and anions products of acid dissociation define the identity and the amount of oxygen reduction reaction intermediates such as OH or H(3)O. We observe agglomerations of water molecules over regions of the surface and the presence of OH and H(3)O in their vicinity. Our simulation model is able to qualitatively reproduce features of the degradation of the catalyst surface after oxidation and reduction cycles.

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Section: Resultsmentioning

confidence: 99%

Molecular dynamics simulations of surface oxide–water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Callejas-Tovar

Balbuena

2011

Phys. Chem. Chem. Phys.

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“…Another explanation for the high O/Pt ratio could be the formation of PtO 2 ÁH 2 O (Pt in oxidation state 4). [23] The incorporation of H 2 O in the matrix can be related to the H 2 O formed as a reaction product from the combustion of the precursor ligands, which is well known for Pt ALD. [9,24] In the work of Hämäläinen et al an O/Pt ratio between 1.09 and 1.66 has been reported.…”

Section: Materials Propertiesmentioning

confidence: 99%

Plasma‐Assisted Atomic Layer Deposition of PtO_x from (MeCp)PtMe₃ and O₂ Plasma

Erkens

Verheijen

Knoops

et al. 2014

Chemical Vapor Deposition

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Atomic layer deposition (ALD) using (MeCp)PtMe 3 and O 2 gas or O 2 plasma is a well-established technique for the deposition of thin films of Pt, but the potential of ALD to deposit platinum oxide (PtO x ) has not yet been systematically explored. This work demonstrates how PtO x can be deposited by plasma-assisted (PA)-ALD in a temperature window from room temperature (RT) to 300°C by controlling the O 2 plasma and (MeCp)PtMe 3 exposure. With increasing substrate temperature, the thermal stability of PtO x decreases and the reducing activity of the precursor ligands increases. Therefore, longer O 2 plasma exposures and/or lower (MeCp)PtMe 3 exposures are required to obtain PtO x at higher temperatures. Furthermore, it is established that, during the nucleation stage, PtO x ALD starts by the formation of islands that grow and coalesce during the initial $40 cycles. Closedlayer thin films of PtO x with an O/Pt ratio of 2.5 can be deposited at 100°C with a minimal thickness of only $2 nm. It is also demonstrated that a conformality of $90% can be reached for PtO x films in trenches with an aspect ratio of 9 when using optimized O 2 plasma and precursor exposure times.

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“…Additionally Xu has studied the interaction of Cu, Ag, and Au atoms with O 2 and CO, and different molecules have been characterized: (O 2 )Cu(CO) 1,2 , OO(M)CO (M = Cu, Ag), OCAuO 2 CO, and OAuCO . Finally, Zhou has studied the interactions of water molecules with platinum dioxygen complex and dioxide molecule, and three PtO 2 –H 2 O complexes were identified . In another work, the reactions of early lanthanide metal atoms (Ce, Pr, and Nd) with carbon monoxide and nitric oxide have been investigated.…”

Section: Introductionmentioning

confidence: 99%

“…10 Finally, Zhou has studied the interactions of water molecules with platinum dioxygen complex and dioxide molecule, and three PtO 2 −H 2 O complexes were identified. 11 In another work, the reactions of early lanthanide metal atoms (Ce, Pr, and Nd) with carbon monoxide and nitric oxide have been investigated. The results show that the reactions proceed with the initial formation of a linear inserted NLnO molecule, which subsequently reacts with CO to form the NLnO(CO) complex.…”

Section: ■ Introductionmentioning

confidence: 99%

Infrared Spectroscopy and Density Functional Theory Investigations of the Reactivity of Titanium Atoms with Carbon Monoxide and Water Isolated in Solid Argon: Sequential Evolution from Triplet to Singlet State

et al. 2020

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Thermally evaporated titanium atoms react with carbon monoxide and water in solid argon at 12 K to produce the HTiOH-CO and HTiOH-(CO) 2 molecules which are were characterized using infrared spectroscopy on the basis of CO, Ti, and water concentration variations and of isotopic substitutions. The insertion product, HTiOH, resulting from the reaction of a titanium atom with a water molecule reacts with CO spontaneously to give the HTiOH-CO molecule which in turn reacts with a second CO molecule to give HTiOH-(CO) 2 The Density Functional Theory (DFT) calculations have been carried out to elucidate the geometrical and electronic structures and support the spectral assignments. The topological analysis of the charge density within the experimentally observed molecules allowed us to rationalize the coordination sphere as well as the electron pairing on the titanium center.

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Water Adsorption on Platinum Dioxide and Dioxygen Complex: Matrix Isolation Infrared Spectroscopic and Theoretical Study of Three PtO₂–H₂O Complexes

Cited by 12 publications

References 83 publications

Molecular dynamics simulations of surface oxide–water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Molecular dynamics simulations of surface oxide–water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Plasma‐Assisted Atomic Layer Deposition of PtO_x from (MeCp)PtMe₃ and O₂ Plasma

Infrared Spectroscopy and Density Functional Theory Investigations of the Reactivity of Titanium Atoms with Carbon Monoxide and Water Isolated in Solid Argon: Sequential Evolution from Triplet to Singlet State

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Water Adsorption on Platinum Dioxide and Dioxygen Complex: Matrix Isolation Infrared Spectroscopic and Theoretical Study of Three PtO2–H2O Complexes

Cited by 12 publications

References 83 publications

Molecular dynamics simulations of surface oxide–water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Molecular dynamics simulations of surface oxide–water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Plasma‐Assisted Atomic Layer Deposition of PtOx from (MeCp)PtMe3 and O2 Plasma

Infrared Spectroscopy and Density Functional Theory Investigations of the Reactivity of Titanium Atoms with Carbon Monoxide and Water Isolated in Solid Argon: Sequential Evolution from Triplet to Singlet State

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Product

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Water Adsorption on Platinum Dioxide and Dioxygen Complex: Matrix Isolation Infrared Spectroscopic and Theoretical Study of Three PtO₂–H₂O Complexes

Plasma‐Assisted Atomic Layer Deposition of PtO_x from (MeCp)PtMe₃ and O₂ Plasma