DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures

Journal Article · · RSC Advances
DOI: https://doi.org/10.1039/d0ra02896g · OSTI ID:1630969

Industrial production of ethylene entails a costly separation from the ethane by-product, and this separation is the dominant consumer of energy in the process. Zeolites have been proposed as a next generation material for this separation process, and a molecular screen of all known zeolites has revealed several promising candidate materials. None of the identified materials has yet been synthesized in the all-silica form evaluated in the screen. We here design organic structure directing agents (OSDAs) for four of the zeolites with the best predicted separation performance, two that are ethylene selective and two that are ethane selective. The designed OSDAs may enable the synthesis of these zeolites for more energy efficient separation of ethylene and ethane.

Research Organization:
Rice Univ., Houston, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE
Grant/Contract Number:
SC0019324
OSTI ID:
1630969
Alternate ID(s):
OSTI ID: 1803695
Journal Information:
RSC Advances, Vol. 10, Issue 34; ISSN 2046-2069
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

References (24)

The role of organic molecules in molecular sieve synthesis journal October 1983
Some distance properties of latent root and vector methods used in multivariate analysis journal January 1966
Computational prediction of chemically synthesizable organic structure directing agents for zeolites journal January 2013
Heteroatom-Stabilized Chiral Framework of Aluminophosphate Molecular Sieves journal January 2009
A Novel Open-Framework Cobalt Phosphate Containing a Tetrahedrally Coordinated Cobalt(II) Center: CoPO4· 0.5 C2H10N2 journal March 1994
Open Babel: An open chemical toolbox journal October 2011
Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation journal August 2012
Zeolite and molecular sieve synthesis journal July 1992
Theoretical Calculations on Silica Frameworks and Their Correlation with Experiment journal October 1994
SYNOPSIS:  SYNthesize and OPtimize System in Silico journal June 2003
Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents journal June 2014
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation journal February 2008
Enantiomerically enriched, polycrystalline molecular sieves journal May 2017
Properties of organic cations that lead to the structure-direction of high-silica molecular sieves journal June 1996
Computationally Guided Synthesis of SSZ-52: A Zeolite for Engine Exhaust Clean-up journal January 2016
Hydrothermal syntheses and structural characterization of zeolite analogue compounds based on cobalt phosphate journal August 1997
Rational design and synthesis of an amino-functionalized hydrogen-bonded network with an ACO zeolite-like topology for gas storage journal January 2016
Computationally-Guided Synthesis of the 8-Ring Zeolite AEI journal April 2015
A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules journal July 2016
Design of organic structure directing agents for polymorph A zeolite beta journal January 2019
Predicting the Templating Ability of Organic Additives for the Synthesis of Microporous Materials journal July 1995
C2 adsorption in zeolites: in silico screening and sensitivity to molecular models journal January 2018
The Hydrothermal Synthesis of Zeolites: History and Development from the Earliest Days to the Present Time journal March 2003
Olefin/paraffin separation technology: a review journal October 1993