Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces

Julia Schumann; Andrew J. Medford; Jong Suk Yoo; Zhi Jian Zhao; Pallavi Bothra; Ang Cao; Felix Studt; Frank Abild-Pedersen; Jens K. Nørskov

doi:10.1021/acscatal.8b00201

Selectivity of Synthesis Gas Conversion to C₂₊ Oxygenates on fcc(111) Transition-Metal Surfaces

Julia Schumann, Andrew J. Medford, Jong Suk Yoo, Zhi Jian Zhao, Pallavi Bothra, Ang Cao, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov

Department of Chemical Engineering

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

73 Scopus citations

Abstract

Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C₂₊ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.

Original language	English
Pages (from-to)	3447-3453
Number of pages	7
Journal	ACS Catalysis
Volume	8
Issue number	4
DOIs	https://doi.org/10.1021/acscatal.8b00201
State	Published - 6 Apr 2018

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title = "Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces",

abstract = "Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C2+ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.",

author = "Julia Schumann and Medford, \{Andrew J.\} and Yoo, \{Jong Suk\} and Zhao, \{Zhi Jian\} and Pallavi Bothra and Ang Cao and Felix Studt and Frank Abild-Pedersen and N{\o}rskov, \{Jens K.\}",

note = "Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

year = "2018",

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doi = "10.1021/acscatal.8b00201",

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T1 - Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces

AU - Schumann, Julia

AU - Medford, Andrew J.

AU - Yoo, Jong Suk

AU - Zhao, Zhi Jian

AU - Bothra, Pallavi

AU - Cao, Ang

AU - Studt, Felix

AU - Abild-Pedersen, Frank

AU - Nørskov, Jens K.

PY - 2018/4/6

Y1 - 2018/4/6

N2 - Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C2+ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.

AB - Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C2+ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.

UR - https://www.scopus.com/pages/publications/85045078532

U2 - 10.1021/acscatal.8b00201

DO - 10.1021/acscatal.8b00201

M3 - Article

AN - SCOPUS:85045078532

SN - 2155-5435

VL - 8

SP - 3447

EP - 3453

JO - ACS Catalysis

JF - ACS Catalysis

IS - 4

ER -

Selectivity of Synthesis Gas Conversion to C₂₊ Oxygenates on fcc(111) Transition-Metal Surfaces

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