Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling

Hafeera Shabbir; Steven Pellizzeri; Magali Ferrandon; In Soo Kim; Nicolaas A. Vermeulen; Omar K. Farha; Massimiliano Delferro; Alex B. F. Martinson; Rachel B. Getman

doi:10.1039/D0CY00394H

Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling

Hafeera Shabbir, Steven Pellizzeri, Magali Ferrandon, In Soo Kim, Nicolaas A. Vermeulen, Omar K. Farha, Massimiliano Delferro, Alex B. F. Martinson, Rachel B. Getman

Eastern Illinois University

Research output: Contribution to journal › Article › peer-review

Original language	American English
Journal	Catalysis Science Technology
Volume	10
DOIs	https://doi.org/10.1039/D0CY00394H
State	Published - Jun 8 2020

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Chemistry

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Shabbir, H., Pellizzeri, S., Ferrandon, M., Kim, I. S., Vermeulen, N. A., Farha, O. K., Delferro, M., Martinson, A. B. F., & Getman, R. B. (2020). Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling. Catalysis Science Technology, 10. https://doi.org/10.1039/D0CY00394H

Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling. / Shabbir, Hafeera; Pellizzeri, Steven; Ferrandon, Magali et al.
In: Catalysis Science Technology, Vol. 10, 08.06.2020.

Research output: Contribution to journal › Article › peer-review

Shabbir, H, Pellizzeri, S, Ferrandon, M, Kim, IS, Vermeulen, NA, Farha, OK, Delferro, M, Martinson, ABF & Getman, RB 2020, 'Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling', Catalysis Science Technology, vol. 10. https://doi.org/10.1039/D0CY00394H

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title = "Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling",

author = "Hafeera Shabbir and Steven Pellizzeri and Magali Ferrandon and Kim, {In Soo} and Vermeulen, {Nicolaas A.} and Farha, {Omar K.} and Massimiliano Delferro and Martinson, {Alex B. F.} and Getman, {Rachel B.}",

note = "The mechanism of ethene hydrogenation to ethane on six dicationic 3d transition metal catalysts is investigated. Specifically, a combination of density functional theory (DFT), microkinetic modeling, and high throughput reactor experiments is used to interrogate the active sites and mechanisms for Mn@NU-1000",

year = "2020",

month = jun,

day = "8",

doi = "10.1039/D0CY00394H",

language = "American English",

volume = "10",

journal = "Catalysis Science Technology",

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T1 - Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling

AU - Shabbir, Hafeera

AU - Pellizzeri, Steven

AU - Ferrandon, Magali

AU - Kim, In Soo

AU - Vermeulen, Nicolaas A.

AU - Farha, Omar K.

AU - Delferro, Massimiliano

AU - Martinson, Alex B. F.

AU - Getman, Rachel B.

N1 - The mechanism of ethene hydrogenation to ethane on six dicationic 3d transition metal catalysts is investigated. Specifically, a combination of density functional theory (DFT), microkinetic modeling, and high throughput reactor experiments is used to interrogate the active sites and mechanisms for Mn@NU-1000

PY - 2020/6/8

Y1 - 2020/6/8

UR - https://pubs.rsc.org/en/content/articlelanding/2020/cy/d0cy00394h

U2 - 10.1039/D0CY00394H

DO - 10.1039/D0CY00394H

M3 - Article

VL - 10

JO - Catalysis Science Technology

JF - Catalysis Science Technology

ER -

Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling

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