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题名: Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol
作者: Chang, Chun-Ran1, 2, 3;  Long, Bo2, 3, 5;  Yang, Xiao-Feng2, 3, 4;  Li, Jun2, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2015-07-16
DOI: 10.1021/acs.jpcc.5b03965
卷: 119, 期:28, 页:16072-16081
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The selective oxidation of methanol to formaldehyde with molecular O-2 on Au-Pd alloy surfaces has been studied by using density functional theory (DFT). We show that the existence of Pd remarkably improves the adsorption and activation of O-2 on Au-Pd surfaces. In particular, the second-neighbor Pd monomer pair (Pd-SNMP) surrounded by gold atoms can provide unique active sites for the coadsorption of O-2 center dot center dot center dot CH3OH, thus facilitating the activation of O2 via a hydroperoxyl radical (*OOH). With the involvement of *OOH and its decomposed fragments (*O and *OH), the oxidative dehydrogenation of methanol to formaldehyde is facilely achieved on bimetallic Au-Pd surfaces, the barriers of which are calculated to be 0.02-0.45 eV on Au2Pd/(111) and AuPd/(100) surfaces. Importantly, we find that the unusual activation of O-2 via an OOH pathway instead of direct dissociation on Au-Pd catalysts is mainly responsible for the enhanced activity and selectivity in the selective oxidation of alcohols. This hydroperoxyl-based mechanism reveals the intrinsic synergy of Au-Pd bimetallic catalysts in the selective oxidation of alcohols and may provide insights for designing better bimetallic catalysts
关键词[WOS]: ACTIVE HETEROGENEOUS CATALYST ;  TRANSITION-METAL SURFACES ;  DENSITY-FUNCTIONAL THEORY ;  LIQUID-PHASE OXIDATION ;  SOLVENT-FREE OXIDATION ;  FREE AEROBIC OXIDATION ;  ANIONIC GOLD CLUSTERS ;  SUPPORTED GOLD ;  CO OXIDATION ;  ALCOHOL OXIDATION
语种: 英语
WOS记录号: WOS:000358337700033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146601
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Xi An Jiao Tong Univ, Sch Chem Engn & Technol, Xian 710049, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
3.Tsinghua Univ, Key Lab Organ Optoelect & Mol Engn, Minist Educ, Beijing 100084, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
5.Guizhou Minzu Univ, Coll Informat Engn, Guiyang 550025, Peoples R China

Recommended Citation:
Chang, Chun-Ran,Long, Bo,Yang, Xiao-Feng,et al. Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(28):16072-16081.
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