{H[Mg(HCOO)3]@NHMe2} and the determination of its H2 adsorption sites through combined Raman measurements and Monte-Carlo simulations (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• {H[Mg(HCOO)3]@NHMe2} and the determination of its H2 adsorption sites through combined Raman measurements and Monte-Carlo simulations (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/la201769x (literal)

Alternative label

• Andrea Rossin, David Fairen-Jimenez, Tina Duren, Giuliano Giambastiani, Maurizio Peruzzini, Jenny G. Vitillo (2011)
  {H[Mg(HCOO)3]@NHMe2} and the determination of its H2 adsorption sites through combined Raman measurements and Monte-Carlo simulations
  in Langmuir (Online); ACS, American chemical society, Washington, DC (Stati Uniti d'America)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Andrea Rossin, David Fairen-Jimenez, Tina Duren, Giuliano Giambastiani, Maurizio Peruzzini, Jenny G. Vitillo (literal)

Pagina inizio

• 10124 (literal)

Pagina fine

• 10131 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 27 (literal)

Rivista

• Langmuir (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 8 (literal)

Note

• Scopus (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), Via Madonna del Piano 10, 50019 Sesto Fiorentino (Firenze), Italy Institute for Materials and Processes, School of Engineering, The University of Edinburgh, King's Buildings, Edinburgh, EH9 3JL, United Kingdom Dipartimento di Chimica IFM and NIS Centre of Excellence, Universit?a di Torino, INSTM UdR Universit?a, Via Pietro Giuria 7, 10125 Torino, Italy (literal)

Titolo

• {H[Mg(HCOO)3]@NHMe2} and the determination of its H2 adsorption sites through combined Raman measurements and Monte-Carlo simulations (literal)

Abstract

• A detailed analysis of the solvothermal synthesis in DMF of the polymeric magnesium formate {H[Mg(HCOO)3]?NHMe2}? (1) from Mg-(ClO4)2 3 6H2Orevealed that the final crystalline product is formed after an acidcatalyzed DMF hydrolysis, producing formic acid and dimethylamine. The former bridges magnesium(II) centers, creating the 3D scaffold, while the latter is trapped inside the cubic cavities of the polymer, engaging in strong hydrogen bonding with the formate ions of the cage. After thermal activation and guest removal, the material was tested for hydrogen uptake at T = 77 K over the 0?80 bar pressure range, and the existence of preferred H2 adsorption sites was assessed through grand canonical Monte Carlo (GCMC) simulations. No specific low-energy site was found, and the H2 molecules positions within the framework cavities are mainly dependent on packing effects. Thus, at lowH2 loadings the most populated site is the center of the cubic cavities, even though, at higher pressures, two more \"localized\" positions have been found by the simulation because of the reduced freedom of movement. The maximum experimental H2 uptake corresponds to 8.8 mg/g or 13.5 mg/cm3. (literal)

Editore

• ACS, American chemical society (Editore)

Prodotto di

• Processi catalitici sostenibili per la produzione e la funzionalizzazione di macromolecole (PM.P03.002.007) (Modulo)
• Nuovi materiali per 'storage' e produzione di idrogeno (PM.P03.005.001) (Modulo)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• ANDREA ROSSIN (Persona)
• GIULIANO GIAMBASTIANI (Unità di personale interno)
• MAURIZIO PERUZZINI (Unità di personale interno)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Nuovi materiali per 'storage' e produzione di idrogeno (PM.P03.005.001) (Modulo)
• Processi catalitici sostenibili per la produzione e la funzionalizzazione di macromolecole (PM.P03.002.007) (Modulo)

Autore CNR di

• GIULIANO GIAMBASTIANI (Unità di personale interno)
• MAURIZIO PERUZZINI (Unità di personale interno)
• ANDREA ROSSIN (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Langmuir (Rivista)

Editore di

• ACS, American chemical society (Editore)