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Title: Design of Stratified Functional Nanoporous Materials for CO 2 Capture and Conversion

Abstract

The objective of this project is to develop novel nanoporous materials for CO 2 capture and conversion. The motivation of this work is that capture of CO 2 from flue gas or the atmosphere coupled with catalytic hydrogenation of CO 2 into valuable chemicals and fuels can reduce the net amount of CO 2 in the atmosphere while providing liquid transportation fuels and other commodity chemicals. One approach to increasing the economic viability of carbon capture and conversion is to design a single material that can be used for both the capture and catalytic conversion of CO 2, because such a material could increase efficiency through process intensification. We have used density functional theory (DFT) methods to design catalytic moieties that can be incorporated into various metal organic framework (MOF) materials. We chose to work with MOFs because they are highly tailorable, can be functionalized, and have been shown to selectively adsorb CO 2 over N 2, which is a requirement for CO 2 capture from flue gas. Moreover, the incorporation of molecular catalytic moieties into MOF, through covalent bonding, produces a heterogeneous catalytic material having activities and selectivities close to those of homogeneous catalysts, but without the draw-backs associatedmore » with homogeneous catalysis.« less

Authors:
 [1];  [1]
  1. Univ. of Pittsburgh, PA (United States)
Publication Date:
Research Org.:
Univ. of Pittsburgh, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1396051
Report Number(s):
DE-FG-02-10ER16165
DE-FG02-10ER16165
DOE Contract Number:  
SC0004484
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 36 MATERIALS SCIENCE; carbon capture and conversion; catalytic hydrogenation of carbon dioxide; density functional theory

Citation Formats

Johnson, J. Karl, and Ye, Jingyun. Design of Stratified Functional Nanoporous Materials for CO2 Capture and Conversion. United States: N. p., 2017. Web. doi:10.2172/1396051.
Johnson, J. Karl, & Ye, Jingyun. Design of Stratified Functional Nanoporous Materials for CO2 Capture and Conversion. United States. doi:10.2172/1396051.
Johnson, J. Karl, and Ye, Jingyun. Tue . "Design of Stratified Functional Nanoporous Materials for CO2 Capture and Conversion". United States. doi:10.2172/1396051. https://www.osti.gov/servlets/purl/1396051.
@article{osti_1396051,
title = {Design of Stratified Functional Nanoporous Materials for CO2 Capture and Conversion},
author = {Johnson, J. Karl and Ye, Jingyun},
abstractNote = {The objective of this project is to develop novel nanoporous materials for CO2 capture and conversion. The motivation of this work is that capture of CO2 from flue gas or the atmosphere coupled with catalytic hydrogenation of CO2 into valuable chemicals and fuels can reduce the net amount of CO2 in the atmosphere while providing liquid transportation fuels and other commodity chemicals. One approach to increasing the economic viability of carbon capture and conversion is to design a single material that can be used for both the capture and catalytic conversion of CO2, because such a material could increase efficiency through process intensification. We have used density functional theory (DFT) methods to design catalytic moieties that can be incorporated into various metal organic framework (MOF) materials. We chose to work with MOFs because they are highly tailorable, can be functionalized, and have been shown to selectively adsorb CO2 over N2, which is a requirement for CO2 capture from flue gas. Moreover, the incorporation of molecular catalytic moieties into MOF, through covalent bonding, produces a heterogeneous catalytic material having activities and selectivities close to those of homogeneous catalysts, but without the draw-backs associated with homogeneous catalysis.},
doi = {10.2172/1396051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {10}
}

Works referenced in this record:

Design of Lewis Pair-Functionalized Metal Organic Frameworks for CO 2 Hydrogenation
journal, March 2015


Screening Lewis Pair Moieties for Catalytic Hydrogenation of CO 2 in Functionalized UiO-66
journal, September 2015


Screening the activity of Lewis pairs for hydrogenation of CO 2
journal, March 2017