Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1011, Issue -, Pages 5-10Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2013.02.004
Keywords
First principle; CO oxidation; Reaction mechanism; Ru-embedded h-BN; Adsorption; Density of states
Categories
Funding
- National Natural Science Foundation of China [21203026, 21273038]
- Natural Science Foundation of Fujian Province, China [2012J05022]
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The catalytic oxidation of CO toward CO2 on ruthenium-embedded hexagonal boron nitride nanosheet (h-BN) was studied by periodic first-principle methods. The calculation results indicate that this catalyst is extremely stable and the adsorbed oxygen species can be efficiently activated by the embedded metal atom. Two reaction pathways of the CO oxidation were considered in detail: the Langmuir-Hinshelwood (LH) and the Eley-Rideal (ER) pathways. As a result, the CO oxidation process would like to firstly take place following ER mechanism to produce CO2 plus an atomic O and then a second CO reacts with the remanent oxygen atom to form CO2 through LH pathway. The calculated energy barriers for these two reaction steps are as low as 0.42 and 0.37 eV, respectively, indicating its application at low temperatures. This study can be expected to provide useful information for the development of highly active catalyst for CO oxidation. (C) 2013 Elsevier B.V. All rights reserved.
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