Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening

被引：58

作者：

Fang, Hanjun ^{[1
]}

Kulkarni, Ambarish ^{[1
]}

Kamakoti, Preeti ^{[2
]}

Awati, Rohan ^{[1
]}

Ravikovitch, Peter I. ^{[2
]}

Sholl, David S. ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA

[2] ExxonMobil Res & Engn Co, 1545 Route 22 East, Annandale, NJ 08801 USA

来源：

CHEMISTRY OF MATERIALS | 2016年 / 28卷 / 11期

关键词：

LARGE-PORE ZEOLITE; CARBON-DIOXIDE; CO2; ADSORPTION; FORCE-FIELDS; POROUS MATERIALS; SEPARATION; CAPTURE; ADSORBENTS; NANOSHEETS; CAPACITY;

D O I：

10.1021/acs.chemmater.6b01132

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：

Solid porous materials such as cationic zeolites have shown great potential in energy-efficient separation processes. Conventional adsorbent design involves ad-hoc and inefficient experimental evaluation of a large structural and compositional space. We developed a computational methodology to screen cationic zeolites for CO2 separation processes with quantitative accuracy, and identified a number of novel high-performing materials. This study enabled us to develop an intuitive design workflow for selecting optimal materials and dramatically accelerate the development of industrially relevant separation processes.

引用

页码：3887 / 3896

页数：10

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