|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM264333098 |
| 003 |
DE-627 |
| 005 |
20231224205845.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2016 xx |||||o 00| ||eng c |
| 028 |
5 |
2 |
|a pubmed24n0881.xml
|
| 035 |
|
|
|a (DE-627)NLM264333098
|
| 035 |
|
|
|a (NLM)27627635
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Li, Song
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water
|
| 264 |
|
1 |
|c 2016
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 07.06.2018
|
| 500 |
|
|
|a Date Revised 07.06.2018
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a Competitive coadsorption of water is a major problem in the deployment of adsorption-based CO2 capture. Water molecules may compete for adsorption sites, reducing the capacity of the material, and dehumidification prior to separating CO2 from N2 increases process complexity and cost. The development of adsorbent materials that can selectively adsorb CO2 in the presence of water would be a major step forward in the deployment of CO2 capture materials in practice. In this study, large-scale computational screening was carried out to search for metal-organic frameworks (MOFs) with high selectivity toward CO2 over H2O. Calculating framework charges for thousands of MOFs is a significant challenge, so initial screening used a fast, but approximate, charge calculation method. On the basis of the initial screening, 15 MOFs were selected, and Monte Carlo simulations were carried out to compute the adsorption isotherms for these MOFs using more accurate framework charges calculated by density functional theory. A detailed investigation was performed on the effect of using different methods for calculating partial charges, and it was found that electrostatic interactions contribute the majority of the adsorption energy of H2O in the selected MOFs
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, U.S. Gov't, Non-P.H.S.
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 700 |
1 |
|
|a Chung, Yongchul G
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Snurr, Randall Q
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 32(2016), 40 vom: 11. Okt., Seite 10368-10376
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
|
| 773 |
1 |
8 |
|g volume:32
|g year:2016
|g number:40
|g day:11
|g month:10
|g pages:10368-10376
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_22
|
| 912 |
|
|
|a GBV_ILN_350
|
| 912 |
|
|
|a GBV_ILN_721
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 32
|j 2016
|e 40
|b 11
|c 10
|h 10368-10376
|