Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO

Zhao, Zhi-Jian; Li, Zhenglong; Cui, Yanran; Zhu, Houyu; Schneider, William F.; Delgass, W. Nicholas; Ribeiro, Fabio; Greeley, Jeffrey

doi:10.1016/j.jcat.2016.11.008

Title: Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO

Full Record
Other Related Research

Authors:: Zhao, Zhi-Jian; Li, Zhenglong; Cui, Yanran; Zhu, Houyu; Schneider, William F.; Delgass, W. Nicholas; Ribeiro, Fabio; Greeley, Jeffrey

Publication Date:: Sun Jan 01 00:00:00 EST 2017

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1419380

Grant/Contract Number:: FG02-03ER15466; AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Catalysis

Additional Journal Information:: Journal Name: Journal of Catalysis Journal Volume: 345 Journal Issue: C; Journal ID: ISSN 0021-9517

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhao, Zhi-Jian, Li, Zhenglong, Cui, Yanran, Zhu, Houyu, Schneider, William F., Delgass, W. Nicholas, Ribeiro, Fabio, and Greeley, Jeffrey. Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO.  United States: N. p., 2017. 
Web.  doi:10.1016/j.jcat.2016.11.008.

Copy to clipboard


                    Zhao, Zhi-Jian, Li, Zhenglong, Cui, Yanran, Zhu, Houyu, Schneider, William F., Delgass, W. Nicholas, Ribeiro, Fabio, & Greeley, Jeffrey. Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO.  United States.  https://doi.org/10.1016/j.jcat.2016.11.008

Copy to clipboard


                    Zhao, Zhi-Jian, Li, Zhenglong, Cui, Yanran, Zhu, Houyu, Schneider, William F., Delgass, W. Nicholas, Ribeiro, Fabio, and Greeley, Jeffrey. Sun .  
"Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO".  United States.  https://doi.org/10.1016/j.jcat.2016.11.008.

Copy to clipboard


                    
@article{osti_1419380,

  title        = {Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO},

  author       = {Zhao, Zhi-Jian and Li, Zhenglong and Cui, Yanran and Zhu, Houyu and Schneider, William F. and Delgass, W. Nicholas and Ribeiro, Fabio and Greeley, Jeffrey},

  abstractNote = {},

  doi          = {10.1016/j.jcat.2016.11.008},

  journal      = {Journal of Catalysis},

  number       = C,

  volume       = 345,

  place        = {United States},

  year         = {Sun Jan 01 00:00:00 EST 2017},

  month        = {Sun Jan 01 00:00:00 EST 2017}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.jcat.2016.11.008

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 95 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO

Journal Article Zhao, Zhi-Jian ; Li, Zhenglong ; Cui, Yanran ; ... - Journal of Catalysis

Not provided.
https://doi.org/10.1016/j.jcat.2016.11.008
Water–gas shift catalysis over transition metals supported on molybdenum carbide

Journal Article Sabnis, Kaiwalya D. ; Cui, Yanran ; Akatay, M. Cem ; ... - Journal of Catalysis
Cited by 61
https://doi.org/10.1016/j.jcat.2015.08.017
Ceria-based model catalysts: fundamental studies on the importance of the metal–ceria interface in CO oxidation, the water–gas shift, CO ₂ hydrogenation, and methane and alcohol reforming

Journal Article Rodriguez, José A. ; Grinter, David C. ; Liu, Zongyuan ; ... - Chemical Society Reviews

Model metal/ceria and ceria/metal catalysts have been shown to be excellent systems for studying fundamental phenomena linked to the operation of technical catalysts. In the last fifteen years, many combinations of well-defined systems involving different kinds of metals and ceria have been prepared and characterized using the modern techniques of surface science. So far most of the catalytic studies have been centered on a few reactions: CO oxidation, the hydrogenation of CO₂, and the production of hydrogen through the water–gas shift reaction and the reforming of methane or alcohols. By using model catalysts it is been possible to examine inmore »« less
Cited by 242
https://doi.org/10.1039/C6CS00863A

Full Text Available
Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates

Journal Article Choksi, Tej ; Majumdar, Paulami ; Greeley, Jeffrey P. - Angewandte Chemie (International Edition)

Linear scaling relationships (SRs), which relate binding energies of adsorbates across a space of catalyst surfaces, have been extensively explored for metal and oxide surfaces, but little is known about their properties at interfaces between metal nanoparticles and oxide supports, which are ubiquitous in heterogeneous catalysis. Using periodic DFT calculations, scaling principles are extended to bifunctional Au/oxide interfaces. Adopting a Au nanorod on doped MgO (100) as a model, SRs for species participating in water gas shift, methanol synthesis, and oxidation reactions are reported. SR slopes are not constrained by the bond order conservation rule postulated for metals, oxides, andmore »« less
Cited by 23
https://doi.org/10.1002/anie.201808246

Full Text Available
On the Importance of Metal–Oxide Interface Sites for the Water–Gas Shift Reaction Over Pt/CeO2 Catalysts

Journal Article Aranifard, Sara ; Ammal, Salai Cheettu ; Heyden, Andreas - Journal of Catalysis, 309:314-324

The mechanism of water–gas shift reaction at the three-phase boundary of Pt/CeO2 catalysts has been investigated using density functional theory and microkinetic modeling to better understand the importance of metal–oxide interface sites in heterogeneous catalysis. Analysis of a microkinetic model based on parameters obtained from first principles suggests that both the “Redox pathway” and the “Associative carboxyl pathway with redox regeneration” could operate on Pt/CeO2 catalysts. Although (1) only few interfacial Pt atoms are found to be catalytically active at low temperatures due to strong adsorption of CO and (2) interfacial O–H bond breakage is difficult due to the highmore »« less
https://doi.org/10.1016/j.jcat.2013.10.012

Similar Records