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PubMed Publications| Keyword search (4,163 papers available) |  |
"Copeman C" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Identification of Adsorption Sites for CO2 in a Series of Rare-Earth and Zr-Based Metal-Organic Frameworks | Tassé D; Quezada-Novoa V; Copeman C; Howarth AJ; Rochefort A; | 39995385 PHYSICS |
| 2 | Synthesis, Characterization and Photophysical Properties of a New Family of Rare-earth Cluster-based Metal-organic Frameworks | Bicalho HA; Copeman C; Barbosa HP; Donnarumma PR; Davis Z; Quezada-Novoa V; Velazquez-Garcia JJ; Liu N; Hemmer E; Howarth AJ; | 39105655 CHEMBIOCHEM |
| 3 | Rare-earth acetates as alternative precursors for rare-earth cluster-based metal-organic frameworks | Richezzi M; Donnarumma PR; Copeman C; Howarth AJ; | 38646995 CNSR |
| 4 | Morphology Control of Self-Assembled Copper Coordination Polymers for Glucose Assays | Van Houten J; Dosajh A; Gulati S; Bhullar G; Copeman C; Ogata AF; | 38320270 CHEMBIOCHEM |
| 5 | Adsorptive removal of iodate oxyanions from water using a Zr-based metal-organic framework | Copeman C; Bicalho HA; Terban MW; Troya D; Etter M; Frattini PL; Wells DM; Howarth AJ; | 36753325 CHEMBIOCHEM |
| Title: | Identification of Adsorption Sites for CO2 in a Series of Rare-Earth and Zr-Based Metal-Organic Frameworks | ||||
| Authors: | Tassé D, Quezada-Novoa V, Copeman C, Howarth AJ, Rochefort A | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/39995385/ | ||||
| DOI: | 10.1002/cphc.202401050 | ||||
| Publication: | Chemphyschem : a European journal of chemical physics and physical chemistry | ||||
| Keywords: | DFT, GCMC, CO2 adsorption, MOF, isotherms; | ||||
| PMID: | 39995385 | Category: | Date Added: | 2025-02-25 | |
| Dept Affiliation: |
PHYSICS
1 Polytechnique Montréal: Polytechnique Montreal, Engineering Physics, CANADA. 2 Concordia University, Chemistry, CANADA. 3 Polytechnique Montreal, C.P. 6079, succ. Centre-ville, H3C 3A7, Montreal, CANADA. |
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Description: |
The adsorption of CO2 in MOF-808, NU-1000 and a series of rare-earth CU-10 analogues has been studied with first principles DFT and classical Monte-Carlo methods. DFT calculations describe the interaction of CO2 with the different metal-organic frameworks (MOFs) as physisorption, but where we can distinguish several adsorption sites in the vicinity of the metal nodes. Beyond the identification of adsorption sites, the MOFs were synthesized, activated, and characterized to evaluate their experimental N2 and CO2 adsorption capacity. Classical Grand Canonical Monte-Carlo (GCMC) simulations for the adsorption of CO2 are in very good agreement with DFT results for identifying the most favored adsorption sites in the MOFs. In contrast, a rather mixed agreement between GCMC simulations and experimental results is found for the estimation of adsorption capacity {of several MOFs studied toward N2 and CO2. |
