Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation

Shota Manabe; Tomohiro Yabe; Atsushi Nakano; Satoshi Nagatake; Takuma Higo; Shuhei Ogo; Hiromi Nakai; Yasushi Sekine

doi:10.1016/j.cplett.2018.09.026

Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation

Shota Manabe, Tomohiro Yabe, Atsushi Nakano, Satoshi Nagatake, Takuma Higo, Shuhei Ogo, Hiromi Nakai, Yasushi Sekine

研究成果: Article › 査読

19 被引用数 (Scopus)

抄録

The structure of Pt-Mn/Al₂O₃ catalyst which shows high performance for dehydrogenation of methylcyclohexane, a prospective hydrogen carrier, was investigated by XAFS and DFT calculations. Mn addition on Pt/Al₂O₃ brings higher activity, selectivity, and stability for dehydrogenation of MCH than with Pt/Al₂O₃ alone. Results of XAFS and DFT calculations revealed that MnO_x selectively covered the unsaturated coordination of Pt. On the unsaturated step facets such as Pt (1 1 0) and Pt (3 1 1), demethylation proceeds easily. Addition of Mn on Pt/Al₂O₃ catalyst brought selective dehydrogenation of MCH by coverage of such step sites with MnO_x.

本文言語	English
ページ（範囲）	73-76
ページ数	4
ジャーナル	Chemical Physics Letters
巻	711
DOI	https://doi.org/10.1016/j.cplett.2018.09.026
出版ステータス	Published - 2018 11月

ASJC Scopus subject areas

物理学および天文学（全般）
物理化学および理論化学

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10.1016/j.cplett.2018.09.026

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title = "Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation",

abstract = "The structure of Pt-Mn/Al2O3 catalyst which shows high performance for dehydrogenation of methylcyclohexane, a prospective hydrogen carrier, was investigated by XAFS and DFT calculations. Mn addition on Pt/Al2O3 brings higher activity, selectivity, and stability for dehydrogenation of MCH than with Pt/Al2O3 alone. Results of XAFS and DFT calculations revealed that MnOx selectively covered the unsaturated coordination of Pt. On the unsaturated step facets such as Pt (1 1 0) and Pt (3 1 1), demethylation proceeds easily. Addition of Mn on Pt/Al2O3 catalyst brought selective dehydrogenation of MCH by coverage of such step sites with MnOx.",

keywords = "DFT, Dehydrogenation of methylcyclohexane, Hydrogen carrier, Unsaturated coordination, XAFS",

author = "Shota Manabe and Tomohiro Yabe and Atsushi Nakano and Satoshi Nagatake and Takuma Higo and Shuhei Ogo and Hiromi Nakai and Yasushi Sekine",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

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TY - JOUR

T1 - Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation

AU - Manabe, Shota

AU - Yabe, Tomohiro

AU - Nakano, Atsushi

AU - Nagatake, Satoshi

AU - Higo, Takuma

AU - Ogo, Shuhei

AU - Nakai, Hiromi

AU - Sekine, Yasushi

PY - 2018/11

Y1 - 2018/11

N2 - The structure of Pt-Mn/Al2O3 catalyst which shows high performance for dehydrogenation of methylcyclohexane, a prospective hydrogen carrier, was investigated by XAFS and DFT calculations. Mn addition on Pt/Al2O3 brings higher activity, selectivity, and stability for dehydrogenation of MCH than with Pt/Al2O3 alone. Results of XAFS and DFT calculations revealed that MnOx selectively covered the unsaturated coordination of Pt. On the unsaturated step facets such as Pt (1 1 0) and Pt (3 1 1), demethylation proceeds easily. Addition of Mn on Pt/Al2O3 catalyst brought selective dehydrogenation of MCH by coverage of such step sites with MnOx.

AB - The structure of Pt-Mn/Al2O3 catalyst which shows high performance for dehydrogenation of methylcyclohexane, a prospective hydrogen carrier, was investigated by XAFS and DFT calculations. Mn addition on Pt/Al2O3 brings higher activity, selectivity, and stability for dehydrogenation of MCH than with Pt/Al2O3 alone. Results of XAFS and DFT calculations revealed that MnOx selectively covered the unsaturated coordination of Pt. On the unsaturated step facets such as Pt (1 1 0) and Pt (3 1 1), demethylation proceeds easily. Addition of Mn on Pt/Al2O3 catalyst brought selective dehydrogenation of MCH by coverage of such step sites with MnOx.

KW - DFT

KW - Dehydrogenation of methylcyclohexane

KW - Hydrogen carrier

KW - Unsaturated coordination

KW - XAFS

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