@article{be945948e647481e84d5d5a213368d7b,
title = "Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion over Iron-Oxo Centers in Zeolites",
abstract = "Transition metal-oxo centers in zeolites are known to be active in the conversion of methane to methanol. Here, we study this reaction over Fe-oxo sites in the zeolite SSZ-13. By comparing calculations for the fully periodic structure and a cluster for two different methods - the standard van der Waals corrected semilocal density functional PBE-D2 and ACFDT-RPA, which is a method where correlation is calculated fully nonlocally - we find that it is actually the confining environment in the zeolite that reduces the barrier for this reaction, by more than 50%, and we find that the two applied methods lead to qualitatively different results. (Figure Presented).",
keywords = "ACFDT-RPA, confinement effects, density functional theory, methane, methanol, zeolites",
author = "Florian G{\"o}ltl and Carine Michel and Andrikopoulos, {Prokopis C.} and Love, {Alyssa M.} and J{\"u}rgen Hafner and Ive Hermans and Philippe Sautet",
note = "Funding Information: F.G. and P.S. acknowledge support within the ANR project DYQUMA. F.G. and I.H. acknowledge financial support from the University of Wisconsin Madison and the Wisconsin Alumni Research Foundation (WARF). F.G. and I.H. acknowledge computational time at Phoenix Supercomputer, which is in part supported by National Science Foundation Grant No. CHE-0840494 and the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Project No. m2070-Zeo-genome. The authors furthermore acknowledge computational time at the P?le Scientifique de Mod?lision Num?rique (PMSN). Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",
year = "2016",
month = dec,
day = "2",
doi = "10.1021/acscatal.6b02640",
language = "English (US)",
volume = "6",
pages = "8404--8409",
journal = "ACS Catalysis",
issn = "2155-5435",
publisher = "American Chemical Society",
number = "12",
}