Ab initio molecular dynamics determination of competitive O2vs. N2 adsorption at open metal sites of M2(dobdc)
Author:
Affiliation:
1. Geochemistry Department
2. Sandia National Laboratories
3. Albuquerque
4. USA
5. Nanoscale Sciences Department
6. Physical Chemical and Nano Sciences Center
Abstract
AIMD simulations were used to examine competitive gas adsorption of O2 and N2 in the M2(dobdc) MOF series.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00768F
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