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Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol
Chang, Chun-Ran1,2,3; Long, Bo2,3,5; Yang, Xiao-Feng2,3,4; Li, Jun2,3
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2015-07-16
DOI10.1021/acs.jpcc.5b03965
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
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
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
语种英语
WOS记录号WOS:000358337700033
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146601
专题中国科学院大连化学物理研究所
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
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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.
APA Chang, Chun-Ran,Long, Bo,Yang, Xiao-Feng,&Li, Jun.(2015).Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol.JOURNAL OF PHYSICAL CHEMISTRY C,119(28),16072-16081.
MLA Chang, Chun-Ran,et al."Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol".JOURNAL OF PHYSICAL CHEMISTRY C 119.28(2015):16072-16081.
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