期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 43, 页码 26145-26150出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b07954
关键词
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资金
- Knut and Alice Wallenberg Foundation through the project Atomistic design of catalysts [KAW 2015.0058]
- Competence Centre for Catalysis (KCK) at Chalmers University of Technology
- Chalmers University of Technology
- Swedish Energy Agency
- AB Volvo
- ECAPS AB
- Johnson Matthey AB
- Preem AB
- Scania CV AB
- Umicore Denmark ApS
- Volvo Car Corporation AB
Direct methane-to-methanol conversion is a dream reaction which presently can be realized via a three-step cycle over copper-exchanged zeolites; an activation phase, a reaction phase, and finally an extraction phase. Here we use ab initio molecular dynamics and first-principles thermodynamics to examine oxidation state and coordination of Cu-dimers in Cu-SSZ-13 under relevant experimental conditions. A multitude of Cu-2(HxOy) clusters are exergonic at room temperature. However, at the relevant reaction conditions only Cu2O and Cu-2(OH) remain as thermodynamically stable structures for the activation and extraction phase, respectively.
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