caa a22 4500 477080901 CHVBK 20180405111449.0 cr unu---uuuuu 170330e19960501xx s 000 0 eng 10.1007/BF02431184 doi (NATIONALLICENCE)springer-10.1007/BF02431184 Gale Julian Department of Chemistry, Imperial College of Science, Technology and Medicine, SW7 2AY, South Kensington, UK aut A density functional study of molecular adsorption in zeolites [Elektronische Daten] [Julian Gale] Non-local density functional theory has been used to investigate the adsorption of water, methanol and ammonia on cluster representations for zeolites. Only in the case of ammonia is the chemisorbed ion pair complex found to be a minimum, while binding energies are close to the lower bounds of experimental values. Large frequency shifts are found for hydroxyl stretching modes, particularly as the loading of adsorbate is increased. J.C. Baltzer AG, Science Publishers, 1996 density functional theory nationallicence zeolites nationallicence adsorption nationallicence hydrogen bonding nationallicence water nationallicence methanol nationallicence ammonia nationallicence Topics in Catalysis Baltzer Science Publishers, Baarn/Kluwer Academic Publishers 3/1-2(1996-05-01), 169-194 1022-5528 3:1-2<169 1996 3 11244 https://doi.org/10.1007/BF02431184 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02431184 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Gale Julian Department of Chemistry, Imperial College of Science, Technology and Medicine, SW7 2AY, South Kensington, UK aut NATIONALLICENCE 773 0- Topics in Catalysis Baltzer Science Publishers, Baarn/Kluwer Academic Publishers 3/1-2(1996-05-01), 169-194 1022-5528 3:1-2<169 1996 3 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer