期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 46, 页码 9100-9106出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b04955
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资金
- Department of Chemistry at the University of Memphis
- University of Memphis High Performance Computing Facility
- CROMIUM (Computational Research on Materials Institute at the University of Memphis)
The formation of the chiral molecule propylene oxide (CH3CHCH2O) recently detected in the interstellar medium (ISM) is proposed to take place on an amorphous silicate grain surface where peroxo defects are present. A computational analysis conducted at the DFT and MP2-F12 levels of theory on a neat amorphous silica model supports such a hypothesis resulting in (a) strong thermodynamic driving forces and low activation energies allowing the synthesis of CH3CHCH2O at low temperatures, (b) chemical defects on silica surfaces promoting heterogeneous catalysis of the increasing molecular complexity found in interstellar and circumstellar medium, and (c) chemical defects that have implications on understanding how processing phases modify the nature of the reactive groups on a silica surface affecting the surface catalytic activity.
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