Enhanced CO 2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules

A. Özgür Yazaydin; Annabelle I. Benin; Syed A. Faheem; Paulina Jakubczak; John J. Low; R. Willis Richard; Randall Q. Snurr

doi:10.1021/cm900049x

Enhanced CO ₂ adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules

A. Özgür Yazaydin, Annabelle I. Benin, Syed A. Faheem, Paulina Jakubczak, John J. Low, R. Willis Richard, Randall Q. Snurr

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

533 Scopus citations

Abstract

CO ₂ is one of the most important greenhouse gases and its removal from flue gas and natural gas has become increasingly important. We report an interesting discovery in which the CO ₂ uptake and its selectivity over N ₂ and CH ₄ in the metal-organic framework (MOF) Cu-BTC were significantly increased by the presence of water molecules coordinated to open-metal sites in the framework. This was first predicted by molecular simulations and later validated by experiments. A detailed analysis of simulation data revealed that interaction between the quadrupole moment of CO ₂ and the electric field created by water molecules is responsible for the enhanced CO ₂ uptake. These findings could open new possibilities for tuning the adsorption behavior of MOFs for CO ₂ capture and other applications.

Original language	English (US)
Pages (from-to)	1425-1430
Number of pages	6
Journal	Chemistry of Materials
Volume	21
Issue number	8
DOIs	https://doi.org/10.1021/cm900049x
State	Published - Apr 28 2009

ASJC Scopus subject areas

Materials Chemistry
General Chemical Engineering
General Chemistry

Access to Document

10.1021/cm900049x

Cite this

@article{a37f99d9e7d145e79baeda38a36bc5ce,

title = "Enhanced CO 2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules",

abstract = "CO 2 is one of the most important greenhouse gases and its removal from flue gas and natural gas has become increasingly important. We report an interesting discovery in which the CO 2 uptake and its selectivity over N 2 and CH 4 in the metal-organic framework (MOF) Cu-BTC were significantly increased by the presence of water molecules coordinated to open-metal sites in the framework. This was first predicted by molecular simulations and later validated by experiments. A detailed analysis of simulation data revealed that interaction between the quadrupole moment of CO 2 and the electric field created by water molecules is responsible for the enhanced CO 2 uptake. These findings could open new possibilities for tuning the adsorption behavior of MOFs for CO 2 capture and other applications.",

author = "Yazaydin, {A. {\"O}zg{\"u}r} and Benin, {Annabelle I.} and Faheem, {Syed A.} and Paulina Jakubczak and Low, {John J.} and Richard, {R. Willis} and Snurr, {Randall Q.}",

year = "2009",

month = apr,

day = "28",

doi = "10.1021/cm900049x",

language = "English (US)",

volume = "21",

pages = "1425--1430",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

number = "8",

}

TY - JOUR

T1 - Enhanced CO 2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules

AU - Yazaydin, A. Özgür

AU - Benin, Annabelle I.

AU - Faheem, Syed A.

AU - Jakubczak, Paulina

AU - Low, John J.

AU - Richard, R. Willis

AU - Snurr, Randall Q.

PY - 2009/4/28

Y1 - 2009/4/28

N2 - CO 2 is one of the most important greenhouse gases and its removal from flue gas and natural gas has become increasingly important. We report an interesting discovery in which the CO 2 uptake and its selectivity over N 2 and CH 4 in the metal-organic framework (MOF) Cu-BTC were significantly increased by the presence of water molecules coordinated to open-metal sites in the framework. This was first predicted by molecular simulations and later validated by experiments. A detailed analysis of simulation data revealed that interaction between the quadrupole moment of CO 2 and the electric field created by water molecules is responsible for the enhanced CO 2 uptake. These findings could open new possibilities for tuning the adsorption behavior of MOFs for CO 2 capture and other applications.

AB - CO 2 is one of the most important greenhouse gases and its removal from flue gas and natural gas has become increasingly important. We report an interesting discovery in which the CO 2 uptake and its selectivity over N 2 and CH 4 in the metal-organic framework (MOF) Cu-BTC were significantly increased by the presence of water molecules coordinated to open-metal sites in the framework. This was first predicted by molecular simulations and later validated by experiments. A detailed analysis of simulation data revealed that interaction between the quadrupole moment of CO 2 and the electric field created by water molecules is responsible for the enhanced CO 2 uptake. These findings could open new possibilities for tuning the adsorption behavior of MOFs for CO 2 capture and other applications.

UR - http://www.scopus.com/inward/record.url?scp=66149155081&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=66149155081&partnerID=8YFLogxK

U2 - 10.1021/cm900049x

DO - 10.1021/cm900049x

M3 - Article

AN - SCOPUS:66149155081

SN - 0897-4756

VL - 21

SP - 1425

EP - 1430

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 8

ER -

Enhanced CO ₂ adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this