A computational investigation of CO oxidation on ruthenium-embedded hexagonal boron nitride nanosheet
A computational investigation of CO oxidation on ruthenium-embedded hexagonal boron nitride nanosheet
复制标题
钌嵌入六方氮化硼纳米片上 CO 氧化的计算研究
DOI：
10.1016/j.comptc.2013.02.004
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发表时间：
2013-05-01
影响因子：
2.8
通讯作者：
Xie, Daiqian
中科院分区：
文献类型：
--
作者：
Huang, Caijin;Ye, Xinxin;Xie, Daiqian
采用第一性原理方法研究了钌包埋六方氮化硼纳米片（h-BN）上CO对CO2的催化氧化反应。计算结果表明，该催化剂具有极强的稳定性，所吸附的氧能被嵌入的金属原子有效活化。详细讨论了CO氧化的两种反应途径：Langmuir-Hinshelwood （LH）反应途径和Eley-Rideal （ER）反应途径。因此，CO的氧化过程可能首先按照ER机制发生，生成CO2 +一个原子O，然后第二个CO通过LH途径与剩余的氧原子反应生成CO2。计算得到这两个反应步骤的能垒分别低至0.42和0.37 eV，表明其在低温下的应用。本研究为开发高活性CO氧化催化剂提供了有益的信息。(C) 2013 Elsevier B.V.版权所有
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.