On the explanation of hysteresis in the adsorption of ammonia on graphitized thermal carbon black

Zeng, Yonghong, Do, D.D., Horikawa, Toshihide, Nicholson, D. and Nakai, Kazuyuki (2015) On the explanation of hysteresis in the adsorption of ammonia on graphitized thermal carbon black. Physical Chemistry Chemical Physics, 18 2: 1163-1171. doi:10.1039/c5cp06034f

Author Zeng, Yonghong
Do, D.D.
Horikawa, Toshihide
Nicholson, D.
Nakai, Kazuyuki
Title On the explanation of hysteresis in the adsorption of ammonia on graphitized thermal carbon black
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2015-11-27
Year available 2015
Sub-type Article (original research)
DOI 10.1039/c5cp06034f
Open Access Status Not Open Access
Volume 18
Issue 2
Start page 1163
End page 1171
Total pages 9
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Language eng
Subject 3100 Physics and Astronomy
1606 Physical and Theoretical Chemistry
Abstract We present a Monte Carlo simulation and experimental study of ammonia adsorption on graphitized thermal carbon black. Our new molecular model for the adsorbent is composed of basal plane graphene surfaces with ultrafine pores grafted with hydroxyl groups at the junctions between graphene layers. The simulated adsorption isotherms and isosteric heats are in good agreement with the experimental data of Holmes and Beebe, and the simulations reproduce the unusual experimental hysteresis of ammonia adsorption on an open graphite surface for the first time in the literature. The detailed mechanisms of adsorption and desorption, and the origin of hysteresis, are investigated by the microscopic analysis of the adsorbate structures to show that restructuring occurs during adsorption. The main results from this work are: (i) at the triple point, ammonia adsorbs preferentially around the functional groups to form clusters in the ultrafine pores and spills-over onto the basal plane as the loading is increased; followed by a 2D condensation on the graphite surface to form a bilayer adsorbate; (ii) at the boiling point, adsorption occurs on the basal plane due to the increasing importance of thermal fluctuations (an entropic effect); (iii) the isosteric heat is very high at zero loading due to the strong interaction between ammonia and the functional groups, decreases steeply when the functional group is saturated, and eventually reaches the heat of condensation as the fluid-fluid interaction increases.
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID DP160103540
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2016 Collection
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