Computational prediction of hetero-interpenetration in metal-organic frameworks.

abstract

• We present a computational algorithm that can screen through a database of metal-organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and IRMOF-8) were selected as target materials and our algorithm identified PCN-68 and PCN-610 as matching candidates for interpenetration. Molecular simulation results indicate that the interpenetrated MOFs possess enhanced methane and hydrogen adsorption properties compared to the parent materials.

authors

• Zhou, Hong-Cai

published proceedings

• Chem Commun (Camb)

author list (cited authors)

• Kwon, O., Park, S., Zhou, H., & Kim, J.

citation count

• 18

complete list of authors

• Kwon, Ohmin||Park, Sanghoon||Zhou, Hong-Cai||Kim, Jihan

publication date

• February 2017

publisher

• Royal Society of Chemistry (RSC)  Publisher

published in

• Chemical Communications  Journal

keywords

• 0302 Inorganic Chemistry
• 0303 Macromolecular And Materials Chemistry
• 0306 Physical Chemistry (incl. Structural)

PubMed Central ID

• 28000805

Digital Object Identifier (DOI)

• 10.1039/c6cc08940b

start page

• 1953

end page

• 1956

volume

• 53

issue

• 12

URL

• http%3A%2F%2Fdx.doi.org%2F10.1039%2Fc6cc08940b