TY - JOUR
T1 - Methanol diffusion in H-ZSM-5 catalysts as a function of loading and Si/Al ratio
T2 - A classical molecular dynamics study
AU - Woodward, Claire Louise M.
AU - Porter, Alexander J.
AU - Morton, Katie S.C.
AU - O'Malley, Alexander J.
N1 - Funding Information:
CLMW acknowledges IChemE for the funding and the provision of the Syd Andrew Studentship. KSCM acknowledges the ISIS Neutron and Muon source for provision of an ISIS facilities development studentship and the UK Engineering and Physical Sciences Research Council (EPSRC) grant EP/T518013/1 for the University of Bath. AJP acknowledges the UK Engineering and Physical Sciences Research Council (EPSRC) grant EP/R513155/1 for the University of Bath. AJOM acknowledges Roger and Sue Whorrod for the funding of a Whorrod Fellowship. This research made use of the Balena High Performance Computing (HPC) Service at the University of Bath.
PY - 2022/4/30
Y1 - 2022/4/30
N2 - Methanol diffusion in H-ZSM-5 was studied using classical molecular dynamics at 373 –423 K, using loadings of 3 and 5 molecules per unit cell, in frameworks with Si/Al = 15, 47, 95 191 and a fully siliceous system. While the lower loading exhibits higher diffusivity, self-diffusivities increase at both loadings between Si/Al = 15 and 95, after which they are independent of composition. The trend in diffusivity with Si/Al ratio is explained in terms of methanol-acid site interactions, while the trend with loading is explained in terms of methanol-methanol interactions and the resulting methanol structure in the catalyst pores.
AB - Methanol diffusion in H-ZSM-5 was studied using classical molecular dynamics at 373 –423 K, using loadings of 3 and 5 molecules per unit cell, in frameworks with Si/Al = 15, 47, 95 191 and a fully siliceous system. While the lower loading exhibits higher diffusivity, self-diffusivities increase at both loadings between Si/Al = 15 and 95, after which they are independent of composition. The trend in diffusivity with Si/Al ratio is explained in terms of methanol-acid site interactions, while the trend with loading is explained in terms of methanol-methanol interactions and the resulting methanol structure in the catalyst pores.
KW - Methanol-to-hydrocarbons
KW - Molecular dynamics
KW - Zeolites
KW - ZSM-5
UR - http://www.scopus.com/inward/record.url?scp=85124222461&partnerID=8YFLogxK
U2 - 10.1016/j.catcom.2022.106415
DO - 10.1016/j.catcom.2022.106415
M3 - Article
AN - SCOPUS:85124222461
VL - 164
JO - Catalysis Communications
JF - Catalysis Communications
SN - 1566-7367
M1 - 106415
ER -