A computational investigation of CO oxidation on ruthenium-embedded hexagonal boron nitride nanosheet

作者：Huang, Caijin; Ye, Xinxin; Chen, Cheng; Lin, Sen^*; Xie, Daiqian

来源：Computational and Theoretical Chemistry, 2013, 1011: 5-10.

DOI：10.1016/j.comptc.2013.02.004

• First principle
• CO oxidation
• Reaction mechanism
• Ru-embedded h-BN
• Adsorption
• Density of states

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.

• 出版日期2013-5-1
• 单位福州大学; 南京大学