TY - JOUR
T1 - Highly Selective CO2 Capture by Small Pore Scandium-Based Metal-Organic Frameworks
AU - Pillai, Renjith S.
AU - Benoit, Virginie
AU - Orsi, Angelica
AU - Llewellyn, Philip L.
AU - Wright, Paul A.
AU - Maurin, Guillaume
PY - 2015/10/15
Y1 - 2015/10/15
N2 - The selective CO2 adsorption performance of a series of functionalized small pore scandium terephthalate MOFs was explored by quantum and force-field-based molecular simulations. The NO2 derivative was predicted to be highly selective for CO2 over N2 and CH4, outperforming most of the MOFs as well as other classes of porous solids reported so far. The potential of this solid for physisorption based-applications was further confirmed by (i) an adsorbent performance indicator (API) which exceeds that previously evaluated for many MOFs, (ii) an easy regeneration under mild condition as revealed by high-throughput manometric adsorption experiments although a relatively high CO2 adsorption enthalpy was confirmed by microcalorimetry, and (iii) a good stability under moisture.
AB - The selective CO2 adsorption performance of a series of functionalized small pore scandium terephthalate MOFs was explored by quantum and force-field-based molecular simulations. The NO2 derivative was predicted to be highly selective for CO2 over N2 and CH4, outperforming most of the MOFs as well as other classes of porous solids reported so far. The potential of this solid for physisorption based-applications was further confirmed by (i) an adsorbent performance indicator (API) which exceeds that previously evaluated for many MOFs, (ii) an easy regeneration under mild condition as revealed by high-throughput manometric adsorption experiments although a relatively high CO2 adsorption enthalpy was confirmed by microcalorimetry, and (iii) a good stability under moisture.
UR - http://www.scopus.com/inward/record.url?scp=84944385075&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.5b07903
DO - 10.1021/acs.jpcc.5b07903
M3 - Article
AN - SCOPUS:84944385075
SN - 1932-7447
VL - 119
SP - 23592
EP - 23598
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 41
ER -