Simulation of nanoporous carbons: a chemically constrained structure

被引:57
作者
Acharya, M
Strano, MS
Mathews, JP
Billinge, JL
Petkov, V
Subramoney, S
Foley, HC [1 ]
机构
[1] Univ Delaware, Ctr Catalyt Sci & Technol, Newark, DE 19716 USA
[2] Penn State Univ, Energy Inst, University Pk, PA 16802 USA
[3] Michigan State Univ, Ctr Fundamental Mat Res, E Lansing, MI 48824 USA
[4] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA
[5] Dupont Co, Cent Res & Dev, Expt Stn, Wilmington, DE 19880 USA
来源
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1999年 / 79卷 / 10期
关键词
D O I
10.1080/014186399256367
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Nanoporous carbons (NPCs) are useful in adsorptive separations and calalysis, owing to their ability to discriminate between molecules on the basis of size and shape. This property arises from their narrow pore size: distribution, which is typically centred at a size corresponding to 0.5 nm. Despite this level of nanoregularity, there is no long-range order within these materials. Structural coherence dissipates to extinction at distances longer than 1-1.2 nm. For this reason, these nanoporous materials are complex solids and offer an intriguing problem in structural simulation and modelling. We show: that modelling the spatial complexity of NPCs carl be overcome by their chemical simplicity. Recognizing that the structures are comprised of trigonal sp(2) carbon and imposing chemical and physical constraints on the possible outcomes of the simulation provide a means to surmounting the modelling problem presented by the intrinsic disorder. By this approach, models of the solid can be arrived at that match the density, hydrogen to carbon ratio and neutron diffraction patterns of actual NPCs guile well. Thus, by using chemical logic and experimentally grounded constraints, good three-dimensional structures for NPC can be obtained by simulation.
引用
收藏
页码:1499 / 1518
页数:20
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