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Use of water as a probe of zeolitic properties: interaction of water with HZSM-5

✍ Scribed by D.H Olson; W.O Haag; W.S Borghard


Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
351 KB
Volume
35-36
Category
Article
ISSN
1387-1811

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We investigate the interaction of small polar molecules such as water and methanol with a low-aluminum sodalite using first principles density functional molecular dynamics calculations and the projector augmented wave method. Whereas in the low coverage limit methanol is unprotonated, we find that