A GRAND-CANONICAL MONTE-CARLO STUDY OF ADSORPTION ON GRAPHITIC SURFACES WITH DEFECTS

Authors
TURNER AR QUIRKE N
Citation
Ar. Turner et N. Quirke, A GRAND-CANONICAL MONTE-CARLO STUDY OF ADSORPTION ON GRAPHITIC SURFACES WITH DEFECTS, Carbon (New York), 36(10), 1998, pp. 1439-1446
Citations number
26
Categorie Soggetti
Chemistry Physical","Material Science
Journal title
Carbon (New York) → ACNP
ISSN journal
00086223
Volume
36
Issue
10
Year of publication
1998
Pages
1439 - 1446
Database
ISI
SICI code
0008-6223(1998)36:10<1439:AGMSOA>2.0.ZU;2-N
Abstract
A new hybrid model for defects in graphitic surfaces is proposed. The model allows a wide range of defects to be simulated efficiently. Gran d canonical Monte Carlo simulations of the adsorption of nitrogen on g raphitic surfaces containing pit defects have been carried out within the new model. The simulations indicate that while adsorption is enhan ced at low pressure the high-pressure adsorption is reduced. In contra st to adsorption at 77 K on non-defective surfaces, nitrogen molecules are ordered in the pits. (C) 1998 Elsevier Science Ltd. All rights re served.