期刊
CATALYSIS SCIENCE & TECHNOLOGY
卷 12, 期 9, 页码 2744-2748出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cy00353h
关键词
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资金
- National Science Foundation [CHE-1800284]
- DOE Office of Science User Facility
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Cu-exchanged zeolites are potential materials for converting methane to methanol selectively. This study combines time dependent density functional theory with spin-orbit coupling to predict the optical spectra of Cu monomers and dimers in SSZ-13. The theoretical results are compared with experimental measurements, and the presence of Cu-hydroxy dimers and Cu monomers potentially explains the observed UV-vis-NIR spectra.
Cu-Exchanged zeolites are promising materials for the selective conversion of methane to methanol. Their activity is attributed to the presence of small Cu-oxo and Cu-hydroxy clusters, but the nature of active centers in various zeolite structures is still under debate. In this contribution, we combine time dependent density functional theory with spin-orbit coupling to predict the optical spectra of various Cu monomers and dimers in SSZ-13. We furthermore compare theoretical results to experimental measurements and find that the presence of Cu-hydroxy dimers and Cu monomers could potentially explain the experimentally observed UV-vis-NIR spectra.
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