Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
Authors: Stefan A. F. Nastase, Pieter Cnudde, Louis Vanduyfhuys, Kristof De Wispelaere, Veronique Van Speybroeck, C. Richard A. Catlow, Andrew J. Logsdail