Pt(111)-Alloy Surfaces for Non-Activated OOH Dissociation

Cahyanto, Wahyu Tri; Escaño, Mary Clare Sison; Kasai, Hideaki; Arevalo, Ryan Lacdao

doi:10.1380/ejssnt.2011.352

Cited by 12 publications

(12 citation statements)

References 33 publications

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“…Thus, our models consider also the theoretical study of surface segregation of alloy components with Pt as the host metal . Based on these informations, we have developed the models and optimized the surface structures, as defined in the previous work . All atoms in the two top layers are allowed to relax during adsorption, and atoms in the bottom layer are fixed at calculated bulk positions.…”

Section: Computational Detailsmentioning

confidence: 99%

“…[18] Based on these informations, we have developed the models and optimized the surface structures, as defined in the previous work. [19] All atoms in the two top layers are allowed to relax during adsorption, and atoms in the bottom layer are fixed at calculated bulk positions. The convergence criterion for structure relaxation is that the force acting on each atom is below 0.05 eV/Å.…”

Section: Computational Detailsmentioning

confidence: 99%

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Stability of atomic oxygen chemisorption on Pt-alloy surfaces

Cahyanto

Widanarto

Effendi

et al. 2016

Surf. Interface Anal.

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A density functional theory calculation is used to investigate the atomic oxygen (O) stability over platinum (Pt) and Pt‐based alloy surfaces. Here, the stability is connected with the preferential adsorption sites for O chemisorptions and the adsorption energy. Thus, the interaction mechanism between atomic O and metal surfaces is studied by using charge transfer analysis. In this present paper, atomic structure and binding energy of oxygen adsorption on the Pt(111) are in a very good agreement with experiment and previous density functional theory calculations. Furthermore, we obtained that the addition of ruthenium (Ru) and molybdenum (Mo) on the pure Pt surface enhances the adsorption energy. Our charge transfer analysis shows that the largest charge transfer contributing to the metal‐O bonding formation is observed in the case of O/PtRuMo surface followed by O/PtRu surface. This is in consistency with metal d‐orbital characteristic, where Mo has much more empty d‐orbital than Ru in correspondence to accept electrons from atomic oxygen. Copyright © 2016 John Wiley & Sons, Ltd.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Stability of atomic oxygen chemisorption on Pt-alloy surfaces

Cahyanto

Widanarto

Effendi

et al. 2016

Surf. Interface Anal.

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“…These calculations were implemented utilizing the climbing-image nudge elastic band method 54,55 within VASP using four images between the initial and the final states, as previously performed in our previous studies. 56−58…”

Section: Resultsmentioning

confidence: 99%

“…Hence, it is imperative to calculate the activation barriers for these bond formation/cleavage processes for elementary steps. These calculations were implemented utilizing the climbing-image nudge elastic band method , within VASP using four images between the initial and the final states, as previously performed in our previous studies. − …”

Section: Resultsmentioning

confidence: 99%

Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations

et al. 2017

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Elucidating the reaction mechanism of steam methane reforming (SMR) is imperative for the rational design of catalysts for efficient hydrogen production. In this paper, we provide mechanistic insights into SMR on Ru surface using first principles calculations based on dispersion-corrected density functional theory. Methane activation (i.e., C–H bond cleavage) was found to proceed via a thermodynamically exothermic dissociative adsorption process, resulting in (CH y + z H)* species (“*” denotes a surface-bound state, and y + z = 4), with C* and CH* being the most stable adsorbates. The calculation of activation barriers suggests that the conversion of C* into O-containing species via C–O bond formation is kinetically slow, indicating that the surface reaction of carbon intermediates with oxygen is a possible rate-determining step. The results suggest the importance of subsequent elementary reactions following methane activation in determining the formation of stable carbon structures on the surface that deactivates the catalyst or the conversion of carbon into O-containing species.

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“…Because adsorption is made on one side of the slab, we considered also dipole moment correction through calculations [17]. Considering the Pt:Ru:Mo atomic ratio in the experiments [18] and a theoretical study of surface segregation energy of alloys' components [19] with Pt host metal; we construct alloy surfaces by substituting Pt atom on the Pt surface by Ru and Mo [20] which will be used as catalyst materials in this work.…”

Section: Computational Detailsmentioning

confidence: 99%

A DFT sight of oxygen and carbon monoxide coadsorption on Pt-alloy surfaces

Cahyanto¹,

Widanarto²,

Kasai³

2014

Proceedings of the 2014 International Conference on Physics

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Coadsorption of oxygen (O) and carbon monoxide (CO) on Platinum-alloy (Pt-alloy) surfaces is investigated by using density functional theory (DFT). Simultaneous coadsorption and alloying are considered in order to get more realistic picture of the electrode condition, i.e., in relation with surface CO tolerant. Significant changes on the most stable configuration for coadsorption of O and CO on PtRu-and PtRuMo-alloy surfaces to that of individual atomic O or pure CO chemisorption are observed. It is found that the precovered O surface weakens the adsorption strength of CO on surfaces. However, the influence of coadsorbed O, i.e., bifunctional effect, is significant on monometallic Pt surface and reduces by alloying Pt with Ru. Further alloy with Mo forming PtRuMo causes the bifunctional effect is very similar to that of electronic effect, i.e., pure CO chemisorption on PtRuMo-alloy surfaces.

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Pt(111)-Alloy Surfaces for Non-Activated OOH Dissociation

Cited by 12 publications

References 33 publications

Stability of atomic oxygen chemisorption on Pt-alloy surfaces

Stability of atomic oxygen chemisorption on Pt-alloy surfaces

Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations

A DFT sight of oxygen and carbon monoxide coadsorption on Pt-alloy surfaces

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