TY - JOUR
T1 - A simulation study of hydrogen in metal-organic frameworks
AU - Bueno-Pérez, Rocío
AU - García-Pérez, Elena
AU - Gutiérrez-Sevillano, Juan José
AU - Merkling, Patrick J.
AU - Calero, Sofía
PY - 2010/11/1
Y1 - 2010/11/1
N2 - Molecular simulations have been used to evaluate the effect exerted by metal centres on the adsorption and diffusion of hydrogen in metal-organic frameworks. Simulations were carried out for the MIL-53 (Cr and Al) structures and the isostructural vanadium analogue MIL-47 at room temperature. To validate the models and force fields used in this work, the adsorption isotherms, energies and entropies, and self-diffusivities in Cu-BTC and IRMOF-1 metal-organic frameworks were computed. Using the validated force fields and models, a detailed analysis of the preferential adsorption sites is reported, allowing the energetic contribution in the low-coverage regime (Henry constants and adsorption energies and entropies) to be determined as a function of loading (adsorption isotherms). The influence of each energetic contribution to the charged and uncharged models of hydrogen has also been analyzed.
AB - Molecular simulations have been used to evaluate the effect exerted by metal centres on the adsorption and diffusion of hydrogen in metal-organic frameworks. Simulations were carried out for the MIL-53 (Cr and Al) structures and the isostructural vanadium analogue MIL-47 at room temperature. To validate the models and force fields used in this work, the adsorption isotherms, energies and entropies, and self-diffusivities in Cu-BTC and IRMOF-1 metal-organic frameworks were computed. Using the validated force fields and models, a detailed analysis of the preferential adsorption sites is reported, allowing the energetic contribution in the low-coverage regime (Henry constants and adsorption energies and entropies) to be determined as a function of loading (adsorption isotherms). The influence of each energetic contribution to the charged and uncharged models of hydrogen has also been analyzed.
UR - http://www.scopus.com/inward/record.url?scp=79955538412&partnerID=8YFLogxK
U2 - 10.1260/0263-6174.28.8-9.823
DO - 10.1260/0263-6174.28.8-9.823
M3 - Article
AN - SCOPUS:79955538412
VL - 28
SP - 823
EP - 835
JO - Adsorption Science & Technology
JF - Adsorption Science & Technology
SN - 0263-6174
IS - 8-9
ER -