Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Mykela DeLuca"'
Publikováno v:
ACS Catalysis. 13:99-112
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a4b1213af005cd5e7bf7b7a001e2738
https://doi.org/10.1021/acscatal.2c03360
https://doi.org/10.1021/acscatal.2c03360
Publikováno v:
Journal of Catalysis. 400:124-139
This work uses DFT to investigate diene formation during methanol-to-olefins (MTO) via alkene-mediated and CH2O-mediated pathways in MFI and CHA zeolites. The rate controlling hydride transfer reactions were investigated with C1–C4 surface-bound al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8cfbfa986f05ec66a069bba2a18b4eac
https://doi.org/10.1016/j.jcat.2021.05.010
https://doi.org/10.1016/j.jcat.2021.05.010
Publikováno v:
ACS Catalysis. 10:4593-4607
Co-feeding H2 at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining high alkene-to-alkane ratios; however, the atomistic mechanisms and ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52699427bb15475754912611d72a0e00
https://doi.org/10.1021/acscatal.9b04529
https://doi.org/10.1021/acscatal.9b04529
Publikováno v:
ACS Catalysis. 9:6444-6460
This study uses periodic density functional theory (DFT) to determine the reaction mechanism and effects of reactant size for all 20 arene (C6–C12) methylation reactions using CH3OH and CH3OCH3 as ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::521b03cff2c30906f7f55eba45e6ca23
https://doi.org/10.1021/acscatal.9b00650
https://doi.org/10.1021/acscatal.9b00650
Publikováno v:
The Journal of Physical Chemistry C. 123:6572-6585
This study compares and evaluates multiple orthorhombic silicalite MFI framework structures using periodic density functional theory (DFT) calculations implemented with a wide range of exchange–correlation functionals and dispersion-correction sche
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c8d10de6a8390c9adac4a9a80b44436
https://doi.org/10.1021/acs.jpcc.8b12230
https://doi.org/10.1021/acs.jpcc.8b12230
Autor:
Mykela DeLuca, David Hibbitts
Publikováno v:
Microporous and Mesoporous Materials. 333:111705
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cadf4b5a131120de6a4170437ed23178
https://doi.org/10.1016/j.micromeso.2022.111705
https://doi.org/10.1016/j.micromeso.2022.111705
Co-feeding H2 at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining high alkene-to-alkane ratios; however, the mechanisms and species hydrogenated by H2 co-feeds to prevent catalyst deactiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11c5032daa41ffb7f1f3b015430e5ce5
https://doi.org/10.26434/chemrxiv.9725948.v2
https://doi.org/10.26434/chemrxiv.9725948.v2
Co-feeding H2 at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining high alkene-to-alkane ratios; however, the mechanisms and species hydrogenated by H2 co-feeds to prevent catalyst deactiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ffa2d378d48dc444f2808a338504c9c
https://doi.org/10.26434/chemrxiv.9725948.v1
https://doi.org/10.26434/chemrxiv.9725948.v1
Autor:
David Hibbitts, Mykela DeLuca
This study introduces a novel kinetic Monte Carlo (KMC) simulation package which models H-ZSM-5 crystals across experimentally relevant time and length scales to understand the role of transport during arene interconversion reactions (~100 reactions)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52a92e6d4a23a09a8e23a1735e383faa
https://doi.org/10.26434/chemrxiv.8035565.v1
https://doi.org/10.26434/chemrxiv.8035565.v1
This study uses periodic density functional theory (DFT) to determine the reaction mechanism and effects of reactant size for all 20 arene (C6–C12) methylation reactions using CH3OH and CH3OCH3 as methylating agents in H-MFI zeolites. Reactant, pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83b2ad99b4c7cab83e4d652dcb834c7d
https://doi.org/10.26434/chemrxiv.8016017
https://doi.org/10.26434/chemrxiv.8016017