Methane dry reforming on supported cobalt nanoparticles promoted by boron

Abdulghani, Abdullah J. Al; Park, Jung-Hyun; Kozlov, Sergey M.; Kang, Dong-Chang; Al-Sabban, Bedour E.; Pedireddy, Srikanth; Aguilar‐Tapia, Antonio; Ould‐Chikh, Samy; Hazemann, Jean‐Louis; Basset, Jean‐Marie; Cavallo, Luigi; Takanabe, Kazuhiro

doi:10.1016/j.jcat.2020.09.015

Cited by 41 publications

(22 citation statements)

References 35 publications

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“…On the basis of the weight change, the result indicated that the oxidation occurs at a lower temperature in the B-doped system in comparison with the fresh catalyst (boron oxidation on the surface encourages the formation of volatile boron oxide). 51 TPR is often used to find the most efficient reduction temperature for catalysts. Additionally, TPR is becoming a quick preliminary method for determining whether a dopant resides at the interstitial sites or not.…”

Section: Thermal Gravimetric Analysis (Tga)mentioning

confidence: 99%

Interstitial and substitutional light elements in transition metals for heterogeneous catalysis

2021

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Section: Thermal Gravimetric Analysis (Tga)mentioning

confidence: 99%

Interstitial and substitutional light elements in transition metals for heterogeneous catalysis

2021

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“…Indeed, such nanocrystallites can be modeled directly using a molecular code or under PBC placing them in a large cubic cell with added vacuum in all three directions, so that the same computational setup and basis set can be employed on both the surface and NP model, allowing for a better, direct comparison. [92][93][94][95] Last but not least, slab supercell models allow one to model more complex structures permitting, for instance, to approach supported catalysts. Hitherto, studies for supported NPs on different oxide substrates have been reported, including Pd and Pt NPs on MgO(001), 96 and Pt NPs on ZrO 2 (111), 97 and SrTiO 3 (001).…”

Section: Exemplary Modelsmentioning

confidence: 99%

“…Likewise, slab models can be complemented with nanocrystallite models, so as to accurately describe NPs extended facets and low‐coordinated sites such as edges and corners. Indeed, such nanocrystallites can be modeled directly using a molecular code or under PBC placing them in a large cubic cell with added vacuum in all three directions, so that the same computational setup and basis set can be employed on both the surface and NP model, allowing for a better, direct comparison 92–95 …”

Section: From Ideal To Realistic Structural Modelsmentioning

confidence: 99%

Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion

Morales‐García

Viñes

Gomes

et al. 2021

WIREs Comput Mol Sci

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Theoretical investigations and computational studies have notoriously contributed to the development of our understanding of heterogeneous catalysis during the last decades, when powerful computers have become generally available and efficient codes have been written that can make use of the new highly parallel architectures. The outcomes of these studies have shown not only a predictive character of theory but also provide inputs to experimentalists to rationalize their experimental observations and even to design new and improved catalysts. In this review, we critically describe the advances in computational heterogeneous catalysis from different viewpoints. We firstly focus on modeling because it constitutes the first key step in heterogenous catalysis where the systems involved are tremendously complex. A realistic description of the active sites needs to be accurately achieved to produce trustable results. Secondly, we review the techniques used to explore the potential energy landscape and how the information thus obtained can be used to bridge the gap between atomistic insight and macroscale experimental observations. This leads to the description of methods that can describe the kinetic aspects of catalysis, which essentially encompass microkinetic modeling and kinetic Monte Carlo simulations. The puissance of computer simulations in heterogeneous catalysis is further illustrated by choosing CO2 conversion catalyzed by different materials for most of which a comparison between computational information and experimental data is available. Finally, remaining challenges and a near future outlook of computational heterogeneous catalysis are provided. This article is categorized under: Structure and Mechanism > Computational Materials Science Structure and Mechanism > Reaction Mechanisms and Catalysis

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“…Similarly, elements (carbon, [3] boron and nitrogen) with sufficiently small radii can be placed in the interstitial sites of other transition metal lattice, [4,6] such as cobaltand nickel [7,8] . The feasibility of filing the interstitial site is empirically assessed using basic geometry in Hägg's rule [9] .…”

Section: Figurementioning

confidence: 99%

“…[5] Similarly, elements (carbon, [3] boron and nitrogen) with sufficiently small radii can be placed in the interstitial sites of other transition metal lattice, [4,6] such as cobaltand nickel. [7,8] The feasibility of filing the interstitial site is empirically assessed using basic geometry in Hägg's rule. [9] This rule states that the ratio of dopant atomic radius (r X ) to that of host metal atomic radius (r M ) can be used to guide the structural behaviour after alloying foreign elements.…”

mentioning

confidence: 99%

Direct Visualization of Substitutional Li Doping in Supported Pt Nanoparticles and Their Ultra‐selective Catalytic Hydrogenation Performance

Chen

Foo

Zheng

et al. 2021

Chemistry A European J

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It has only recently been established that doping light elements (lithium, boron, and carbon) into supported transition metals can fill interstitial sites, which can be observed by the expanded unit cell. As an example, interstitial lithium (intLi) can block H filling octahedral interstices of palladium metal lattice, which improves partial hydrogenation of alkynes to alkenes under hydrogen. In contrast, herein, we report intLi is not found in the case of Pt/C. Instead, we observe for the first time a direct ‘substitution’ of Pt with substitutional lithium (subLi) in alternating atomic columns using scanning transmission electron microscopy‐annular dark field (STEM‐ADF). This ordered substitutional doping results in a contraction of the unit cell as shown by high‐quality synchrotron X‐ray diffraction (SXRD). The electron donation of d‐band of Pt without higher orbital hybridizations by subLi offers an alternative way for ultra‐selectivity in catalytic hydrogenation of carbonyl compounds by suppressing the facile CO bond breakage that would form alcohols.

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Methane dry reforming on supported cobalt nanoparticles promoted by boron

Cited by 41 publications

References 35 publications

Interstitial and substitutional light elements in transition metals for heterogeneous catalysis

Interstitial and substitutional light elements in transition metals for heterogeneous catalysis

Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion

Direct Visualization of Substitutional Li Doping in Supported Pt Nanoparticles and Their Ultra‐selective Catalytic Hydrogenation Performance

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Methane dry reforming on supported cobalt nanoparticles promoted by boron

Cited by 41 publications

References 35 publications

Interstitial and substitutional light elements in transition metals for heterogeneous catalysis

Interstitial and substitutional light elements in transition metals for heterogeneous catalysis

Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO2conversion

Direct Visualization of Substitutional Li Doping in Supported Pt Nanoparticles and Their Ultra‐selective Catalytic Hydrogenation Performance

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Product

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Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion