Adsorption sites and packing of benzene in silicalite

✍ Scribed by F. Vigné-Maeder; H. Jobic

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 412 KB
• Volume: 169
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)85160-e

✦ Synopsis

The adsorption of benzene in silicalite has been studied theoretically. The interaction energy not only includes the usual repulsion and dispersion terms but also the polarization and electrostatic contributions. Three equilibrium adsorption sites are found in the intersection, in the straight channel and in the sinusoidal channel. Barriers of rotation around different axes are calculated and compared with quasi-elastic neutron-scattering results. The filling of the channels is discussed in relation with the diffusion path of minimal energy.