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• W1985501285 abstract "Ab initio molecular dynamics simulations based on density-functional theory together with a plane-wave basis set are performed on the adsorption of a single methanol molecule in the series of acidic zeolites theta-1, ferrierite and ZSM-5. We only find a physisorbed molecule as a stable structure. Comparison is made with previous calculations on methanol in chabazite which used the same techniques. The calculated adsorption energies are −131 (theta-1/O2), −128 (theta-1/O4), −121 (ferrierite) and −139 (ZSM-5) kJ mol−1. The deprotonation energies are 1241 (ZSM-5), 1244 (ferrierite), 1261 (theta-1/O4) and 1262 (theta-1/O2) kJ mol−1. The adsorption energies as well as the deprotonation energies show differences of only 20 kJ mol−1." @default.
• W1985501285 created "2016-06-24" @default.
• W1985501285 creator A5026468327 @default.
• W1985501285 creator A5079038439 @default.
• W1985501285 date "2000-04-01" @default.
• W1985501285 modified "2023-10-14" @default.
• W1985501285 title "Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure" @default.
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• W1985501285 doi "https://doi.org/10.1016/s1387-1811(99)00235-8" @default.
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