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Designing graphene as a new frustrated Lewis pair catalyst for hydrogen activation by co-doping
Sun, XiaoYing; Li, Bo; Liu, TianFu; Song, Jian; Su, Dang Sheng; Li, B; Su, DS (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
2016-04-28
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号18期号:16页码:11120-11124
摘要Boron and nitrogen co-doped bilayer graphene (BN-G) and graphene ribbon (BN-GR) as Frustrated Lewis Pair (FLP) catalysts are investigated for hydrogen molecule activation. The nitrogen and boron atoms are separated as they are in different layers of BN-G/GR. Calculations show that this novel FLP catalyst is capable of activating hydrogen molecules. From the Bader charge, Mayer bond order, and the geometrical structures, it can be seen that the hydrogen molecules undergo heterolytic scission and have a late product-like transition state. More interestingly, the active sites are identified as being the carbon atoms around dopants for BN-G. The BN-G/GR catalysts deliver performances comparable to that of the reported FLP catalyst when considering their barrier and reaction energy values. The current work demonstrates the great potential of doped carbon catalysts as FLP catalysts and paves the way to nanostructured carbon catalyst applications in reactions by directly utilizing hydrogen molecules.
部门归属[sun, xiaoying] shenyang normal univ, inst catalysis energy & environm, shenyang 110034, peoples r china ; [sun, xiaoying ; li, bo ; liu, tianfu ; song, jian ; su, dang sheng] chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china
学科领域Chemistry ; Physics
资助者NSFC [21573255, 21473223, 21133010, 51221264, 21261160487]; "Strategic Priority Research Program" of the Chinese Academy of Sciences [XDA09030103]; Institute of Metal Research [Y3NBA211A1]
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/75903
专题中国科学院金属研究所
通讯作者Li, B; Su, DS (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
推荐引用方式
GB/T 7714
Sun, XiaoYing,Li, Bo,Liu, TianFu,et al. Designing graphene as a new frustrated Lewis pair catalyst for hydrogen activation by co-doping[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(16):11120-11124.
APA Sun, XiaoYing.,Li, Bo.,Liu, TianFu.,Song, Jian.,Su, Dang Sheng.,...&Su, DS .(2016).Designing graphene as a new frustrated Lewis pair catalyst for hydrogen activation by co-doping.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(16),11120-11124.
MLA Sun, XiaoYing,et al."Designing graphene as a new frustrated Lewis pair catalyst for hydrogen activation by co-doping".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.16(2016):11120-11124.
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