Witman, M;
Ling, S;
Anderson, S;
Tong, L;
Stylianou, KC;
Slater, B;
Smit, B;
(2016)
In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis.
Chemical Science
, 7
pp. 6263-6272.
10.1039/C6SC01477A.
Preview |
Text
Ling_c6sc01477a.pdf Download (1MB) | Preview |
Abstract
In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO2. We finally conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg2(olsalazine).
Type: | Article |
---|---|
Title: | In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1039/C6SC01477A |
Publisher version: | http://dx.doi.org/10.1039/C6SC01477A |
Language: | English |
Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0). |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
URI: | https://discovery.ucl.ac.uk/id/eprint/1503708 |
1. | China | 5 |
2. | United States | 3 |
3. | United Kingdom | 2 |
4. | Russian Federation | 1 |
Archive Staff Only
View Item |