Mechanistic Insights into Propene Epoxidation with O2-H2O Mixture on Au7/α-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations

ACS Catalysis

Volumn 6, Issue 4, 2016, Pages 2525-2535

  Liu, Jin Cheng ^a   Tang, Yan ^a   Chang, Chun Ran ^a,b   Wang, Yang Gang ^a   Li, Jun ^a  

^a Tsinghua University   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

AIMD; gold cluster; hydroperoxyl; O2 activation; propene epoxidation; water

Indexed keywords

ATOMS; CALCULATIONS; CHEMICAL ACTIVATION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; GOLD COMPOUNDS; HYDROGEN BONDS; MIXTURES; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; PROPYLENE; REACTION KINETICS; WATER;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; AIMD; CO-ORDINATIVELY UNSATURATED; GOLD CLUSTERS; HYDROPEROXYL; PROPENE EPOXIDATION; SURFACE HYDROXYL GROUPS;

ALUMINUM;

EID: 84963569430     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/acscatal.6b00021     Document Type: Article

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