Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts

Roy, Sudipta; Pandey, Gaurav

doi:10.1039/d2cp02030k

Cited by 3 publications

(2 citation statements)

References 114 publications

(273 reference statements)

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“…18 The findings of a more recent study, which were reported by Akça, showed that CH 4 dissociation on the bimetallic Pd/Cu(111) surface was more favorable than that on the monometallic Cu(111) surface. 19 Roy and his colleagues concluded in a recent study that surface modification with Pt/Ni(111) 20 and Ni/Pt(111) 20,21 alloys resulted in enhanced and efficient catalytic performance.…”

Section: Introductionmentioning

confidence: 99%

CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Arifin

Darminto

2023

New J. Chem.

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Section: Introductionmentioning

confidence: 99%

CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Arifin

Darminto

2023

New J. Chem.

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“…Under normal conditions, both surface strain and ligand effects simultaneously modify the electronic structure and chemical properties of bimetallic surfaces. Consequently, extensive experimental and theoretical investigations have been conducted to examine their influence on reactivity. − …”

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confidence: 99%

Charge-Transfer-Controlled Quantum Dynamics of HCl Dissociation on the Ag/Au(111) Bimetallic Alloy Surface

Liu,

Peng,

et al. 2023

J. Phys. Chem. Lett.

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Understanding polar molecule dynamics on bimetallic surfaces, especially electropositivity and electronegativity, remains a challenge. Here, we report the reactivity of HCl on a strained Ag monolayer on Au(111) using sixdimensional quantum dynamics with a new machine-learning-based potential energy surface. Surprisingly, HCl reactivity is significantly suppressed by the Ag−Au interaction despite a lower HCl+Ag/Au(111) barrier than pure Ag(111). This arises from charge transfer between Ag and Au, where electronegative Au makes the top Ag layer on Ag/Au(111) electropositive, unlike that on pure Ag(111). Electropositive Ag in HCl+Ag/Au(111) attracts Cl, yielding an unfavorable H−Cl configuration and reduced reactivity. These findings deepen our understanding of polar molecule interactions on bimetallic surfaces, highlighting the role of charge transfer in dissociative chemisorption and the implications for catalyst design in heterogeneous catalysis.

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Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces

Liu,

Peng,

et al. 2024

The Journal of Chemical Physics

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The 6D time-dependent wave packet calculations were performed to explore H2 dissociation on Ag, Au, and two AgAu alloy surfaces, using four newly fitted potential energy surfaces based on the neural network fitting to density functional theory energy points. The ligand effect resulting from the Ag–Au interaction causes a reduction in the barrier height for H2+Ag/Au(111) compared to H2+Ag(111). However, the scenario is reversed for H2+Au/Ag(111) and H2+Au(111). The 6D dissociation probabilities of H2 on Ag/Au(111) surfaces are significantly higher than those on the pure Ag(111) surface, but the corresponding results for H2 on Au/Ag(111) surfaces are substantially lower than those on the pure Au(111) surface. The reactivity of H2 on Au(111) is larger than that on Ag(111), despite Ag(111) having a slightly lower static barrier height. This can be attributed to the exceptionally small dissociation probabilities at the hcp and fcc regions, which are at least 100 times smaller compared to those at the bridge or top site for H2+Ag(111). Due to the late barrier being more pronounced, the vibrational excitation of H2 on Ag(111) is more effective in promoting the reaction than on Au(111). Moreover, a high degree of alignment dependence is detected for the four reactions, where the H2 dissociation has the highest probability at the helicopter alignment, as opposed to the cartwheel alignment.

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Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts

Abstract: The mode selectivity of methane dissociation is studied on three different Ni/Pt-bimetallic alloy surfaces using a fully quantum approach based on reaction path Hamiltonian. Dissociative sticking probability depends on the...

Cited by 3 publications

References 114 publications

CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Charge-Transfer-Controlled Quantum Dynamics of HCl Dissociation on the Ag/Au(111) Bimetallic Alloy Surface

Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces

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Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts

Abstract: The mode selectivity of methane dissociation is studied on three different Ni/Pt-bimetallic alloy surfaces using a fully quantum approach based on reaction path Hamiltonian. Dissociative sticking probability depends on the...

Cited by 3 publications

References 114 publications

CH4dehydrogenation and H2formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

CH4dehydrogenation and H2formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Charge-Transfer-Controlled Quantum Dynamics of HCl Dissociation on the Ag/Au(111) Bimetallic Alloy Surface

Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces

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CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations