|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM293424942 |
| 003 |
DE-627 |
| 005 |
20231225075307.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2019 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.25787
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0978.xml
|
| 035 |
|
|
|a (DE-627)NLM293424942
|
| 035 |
|
|
|a (NLM)30715733
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Rosen, Andrew S
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory
|
| 264 |
|
1 |
|c 2019
|
| 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 15.05.2020
|
| 500 |
|
|
|a Date Revised 15.05.2020
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2019 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a Metal-organic frameworks (MOFs) are a class of nanoporous materials with highly tunable structures in terms of both chemical composition and topology. Due to their tunable nature, high-throughput computational screening is a particularly appealing method to reduce the time-to-discovery of MOFs with desirable physical and chemical properties. In this work, a fully automated, high-throughput periodic density functional theory (DFT) workflow for screening promising MOF candidates was developed and benchmarked, with a specific focus on applications in catalysis. As a proof-of-concept, we use the high-throughput workflow to screen MOFs containing open metal sites (OMSs) from the Computation-Ready, Experimental MOF database for the oxidative C-H bond activation of methane. The results from the screening process suggest that, despite the strong C-H bond strength of methane, the main challenge from a screening standpoint is the identification of MOFs with OMSs that can be readily oxidized at moderate reaction conditions. © 2019 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, U.S. Gov't, Non-P.H.S.
|
| 650 |
|
4 |
|a computational catalysis
|
| 650 |
|
4 |
|a density functional theory
|
| 650 |
|
4 |
|a high-throughput screening
|
| 650 |
|
4 |
|a metal-organic frameworks
|
| 650 |
|
4 |
|a methane activation
|
| 700 |
1 |
|
|a Notestein, Justin M
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Snurr, Randall Q
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 12 vom: 05. Mai, Seite 1305-1318
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:40
|g year:2019
|g number:12
|g day:05
|g month:05
|g pages:1305-1318
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.25787
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 40
|j 2019
|e 12
|b 05
|c 05
|h 1305-1318
|