Identification of the Intrinsic Active Site in Phase-Pure M1 Catalysts for Oxidation Dehydrogenation of Ethane by Density Functional Theory Calculations

Qian, Shuairen; Chen, Yuxin; Wang, Yujie; Yan, Binhang; Cheng, Yi

doi:10.1021/acs.jpcc.2c04675

Cited by 3 publications

(1 citation statement)

References 55 publications

(92 reference statements)

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“…The linear correlation between the d-band center and adsorption energies has already been found by many groups over pure metallic and metal alloy surfaces [154]. Similarly, over the single atom catalyst, the correlations between Bader charge and binding energy were also reported in the literature [28,71,155]. In recent years, the concept of COHP has attracted attention, especially for the metal oxide and nitride systems.…”

Section: Catalyst-support Interactionmentioning

confidence: 56%

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Xu,

Lund,

Patel

et al. 2024

Catalysts

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To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. In this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

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Section: Catalyst-support Interactionmentioning

confidence: 56%

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Xu,

Lund,

Patel

et al. 2024

Catalysts

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Insights on selective Pb adsorption via O 2p orbit in UiO-66 containing rich-zirconium vacancies

Li,

Gao,

Zhang

et al. 2024

Chinese Chemical Letters

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State-of-the-Art Review of Oxidative Dehydrogenation of Ethane to Ethylene over MoVNbTeOx Catalysts

2023

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Ethylene is mainly produced by steam cracking of naphtha or light alkanes in the current petrochemical industry. However, the high-temperature operation results in high energy demands, high cost of gas separation, and huge CO2 emissions. With the growth of the verified shale gas reserves, oxidative dehydrogenation of ethane (ODHE) becomes a promising process to convert ethane from underutilized shale gas reserves to ethylene at a moderate reaction temperature. Among the catalysts for ODHE, MoVNbTeOx mixed oxide has exhibited superior catalytic performance in terms of ethane conversion, ethylene selectivity, and/or yield. Accordingly, the process design is compact, and the economic evaluation is more favorable in comparison to the mature steam cracking processes. This paper aims to provide a state-of-the-art review on the application of MoVNbTeOx catalysts in the ODHE process, involving the origin of MoVNbTeOx, (post-) treatment of the catalyst, material characterization, reaction mechanism, and evaluation as well as the reactor design, providing a comprehensive overview of M1 MoVNbTeOx catalysts for the oxidative dehydrogenation of ethane, thus contributing to the understanding and development of the ODHE process based on MoVNbTeOx catalysts.

show abstract

Identification of the Intrinsic Active Site in Phase-Pure M1 Catalysts for Oxidation Dehydrogenation of Ethane by Density Functional Theory Calculations

Cited by 3 publications

References 55 publications

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Insights on selective Pb adsorption via O 2p orbit in UiO-66 containing rich-zirconium vacancies

State-of-the-Art Review of Oxidative Dehydrogenation of Ethane to Ethylene over MoVNbTeOx Catalysts

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