Methane adsorption in ADOR zeolites: a combined experimental and DFT/CC study

被引：9

作者：

Rubes, M. ^{[1
]}

Trachta, M. ^{[1
]}

Koudelkova, E. ^{[2
]}

Bulanek, R. ^{[2
]}

Kasneryk, V. ^{[3
]}

Bludsky, O. ^{[1
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Flemingovo Nam 2, Prague 16210, Czech Republic

[2] Univ Pardubice, Dept Phys Chem, Fac Chem Technol, Studentska 573, Pardubice 53210, Czech Republic

[3] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 25期

关键词：

BASIS-SET CONVERGENCE; MOLECULAR-DYNAMICS; FORCE-FIELDS; DIFFUSION; HYDROGEN; APPROXIMATION; SIMULATIONS; FRAMEWORKS; ISOTHERMS; CHA;

D O I：

10.1039/c7cp02315d

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：

Physical adsorption of methane in purely siliceous molecular sieves prepared by a recently discovered synthetic pathway using 2D zeolites as nanoscale building blocks has been investigated by means of combined experimental and theoretical approaches. The DFT/CC-based method has been tested on ADOR zeolites of the UTL family and a few experimentally well-characterized siliceous zeolites. Excellent agreement between theoretical and experimental heats of adsorption has been found for OKO, PCR, MFI, CHA and AEI zeolites. The observed discrepancy for the UTL germanosilicate (2 kJ mol(-1)) has been plausibly explained using a simple model of D4R defects. The proposed methodology can be used as a reliable characterization tool for newly synthesized silica nanomaterials.

引用

页码：16533 / 16540

页数：8

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