JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
|
1994年
/
90卷
/
08期
关键词:
D O I:
10.1039/ft9949001153
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
We present a comparison of density functional theory results with Monte Carlo calculations of adsorption in narrow, slit-like pores with energetically heterogeneous walls. The calculations have been carried out assuming Gaussian distribution of the adsorption energy and random topography of adsorbing sites. We have found a reasonable agreement between theoretical predictions and computer simulations.