期刊
ACS CATALYSIS
卷 3, 期 10, 页码 2294-2298出版社
AMER CHEMICAL SOC
DOI: 10.1021/cs400476n
关键词
heterogeneous catalysis; Sn-beta zeolite; isomerization; epimerization; Bilik mechanism; cooperativity
资金
- Catalysis Center for Energy Innovation, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001004]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Density functional calculations are used to elucidate the role of the silanol group adjacent to the active site Sn metal enter of the Sn-BEA zeolite in the isomerization and epimerization of glucose. We find that the silanol group plays an important role in the isomerization reaction, wherein hydride transfer and subsequent proton transfer occur in a single step with a lower energy of activation. Epimerization, on the other hand, proceeds via a mechanism similar to the Bilik mechanism and has lower activation barrier when the silanol group does not participate directly in the transition state. Our calculations indicate that cooperative effects, often encountered in enzymatic catalysis, promote hydride transfer in the isomerization reaction but not for the Bilik mechanism for epimerization.
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