Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 35, Pages 20351-20357Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b05382
Keywords
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Funding
- Chalmers Area of Advance Nanoscience and Nanotechnology
- Swedish Research Council [2016-05234]
- Swedish Energy Agency
- AB Volvo
- ECAPS AB
- Haldor Topsoe A/S
- Scania CV AB
- Volvo Car Corporation AB
- Wartsila Finland Oy
- Vinnova [2016-05234] Funding Source: Vinnova
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Zeolites are widely applied as molecular sieves and porous host materials for active sites in heterogeneous catalysis. Adsorption and reaction kinetics depend critically on the molecular entropy in the zeolite. In this work, we introduce a method to calculate the entropy of molecules in zeolites using Monte Carlo integration of the semiclassical partition function. The method is demonstrated for N-2 and CH4 in chabazite and MFI silicalites. We find that the molecular entropy is lowered by a factor between 1/3 and 1/2 with respect to the gas-phase value. The results are corroborated by explicit molecular dynamics simulations revealing the active molecular degrees of freedom. The possibility of accurate entropy estimations opens up for an improved description of catalytic reactions and sorption phenomena in zeolites.
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