Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles
Abstract
Abstract The surface doping of a metal oxide can tune its catalytic performance, but it remains unclear how the tuning depends on the dopant type and the surface facet. Herein we study doped Co 3 O 4 (1 1 1) and (3 1 1) surface facets using first‐principles density functional theory (DFT) to obtain general descriptors for oxygen reactivity (which include vacancy formation energy and hydrogen adsorption energy) and correlate them to ethane C−H activation energy as a measure of the catalytic performance. The periodic trends of the dopants are investigated for a total of 20 dopants, namely, the elements from K to Ge. We find strong linear correlations between the oxygen reactivity descriptors and the computed energy barriers. We also discover a strong surface facet sensitivity among certain dopants such that different surface orientations and sites lead to different or even the opposite dopant performance. This work provides a useful guide for dopant performance in ethane activation on the two very different Co 3 O 4 surfaces.
- Authors:
-
[1]
- University of California, Riverside, CA (United States)
- (Feng) [University of Kansas, Lawrence, KS (United States)
- Publication Date:
- Research Org.:
- Univ. of Kansas, Lawrence, KS (United States); Univ. of California, Riverside, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE
- OSTI Identifier:
- 1537511
- Alternate Identifier(s):
- OSTI ID: 1409448
- Grant/Contract Number:
- SC0014561; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemCatChem
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 1867-3880
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Fung, Victor, Tao, Franklin, and Jiang, De‐en. Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles. United States: N. p., 2017.
Web. doi:10.1002/cctc.201700960.
Fung, Victor, Tao, Franklin, & Jiang, De‐en. Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles. United States. https://doi.org/10.1002/cctc.201700960
Fung, Victor, Tao, Franklin, and Jiang, De‐en. Fri .
"Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles". United States. https://doi.org/10.1002/cctc.201700960. https://www.osti.gov/servlets/purl/1537511.
@article{osti_1537511,
title = {Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles},
author = {Fung, Victor and Tao, Franklin and Jiang, De‐en},
abstractNote = {Abstract The surface doping of a metal oxide can tune its catalytic performance, but it remains unclear how the tuning depends on the dopant type and the surface facet. Herein we study doped Co 3 O 4 (1 1 1) and (3 1 1) surface facets using first‐principles density functional theory (DFT) to obtain general descriptors for oxygen reactivity (which include vacancy formation energy and hydrogen adsorption energy) and correlate them to ethane C−H activation energy as a measure of the catalytic performance. The periodic trends of the dopants are investigated for a total of 20 dopants, namely, the elements from K to Ge. We find strong linear correlations between the oxygen reactivity descriptors and the computed energy barriers. We also discover a strong surface facet sensitivity among certain dopants such that different surface orientations and sites lead to different or even the opposite dopant performance. This work provides a useful guide for dopant performance in ethane activation on the two very different Co 3 O 4 surfaces.},
doi = {10.1002/cctc.201700960},
journal = {ChemCatChem},
number = 1,
volume = 10,
place = {United States},
year = {Fri Jul 28 00:00:00 EDT 2017},
month = {Fri Jul 28 00:00:00 EDT 2017}
}
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