caa a22 4500 605513325 CHVBK 20210128100659.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2641-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2641-1 Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation [Elektronische Daten] [Salvador Moncho, Edward Brothers, Michael Hall] We have investigated the mechanism for the reversible addition of ethylene to a periodic 2D network of square-planar nickel centers ([Ni(SC)4] n ) using density functional theory. The mechanism is analogous to that for homogeneous olefin binding to metal bis(dithiolene) complexes. We considered periodic boundary calculations (PBC) as well as clusters containing up to 12 nickel atoms using a screened hybrid density functional to obtain accurate reaction barriers. Several different products were analyzed. The lowest-energy route begins with the addition of ethylene across the nickel-sulfur bond, which has previously not been considered for this system. The effect of the addition of several alkene molecules simultaneously on the surface was investigated to determine the potential efficiency of this material. This material is a candidate for alkene purification as it exhibits similar reactivity to its molecular analog in terms of the relative stability of products, energy barriers, and molecular efficiency while also providing the intrinsic technical benefits of heterogeneous catalysis. Springer-Verlag Berlin Heidelberg, 2015 Olefin purification nationallicence Periodic boundary conditions nationallicence Density functional theory nationallicence Nickel nationallicence Nanomaterials nationallicence Moncho Salvador Science Program, Texas A&M University at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar aut Brothers Edward Science Program, Texas A&M University at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar aut Hall Michael Department of Chemistry, Texas A&M University, 77843-3255, College Station, TX, USA aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-9 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2641-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2641-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Moncho Salvador Science Program, Texas A&M University at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar aut NATIONALLICENCE 700 1- Brothers Edward Science Program, Texas A&M University at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar aut NATIONALLICENCE 700 1- Hall Michael Department of Chemistry, Texas A&M University, 77843-3255, College Station, TX, USA aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-9 1610-2940 21:5<1 2015 21 894