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An In‐Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite‐Type Metal–Organic Framework, Cu‐BTTri
Author(s) -
Asgari Mehrdad,
Semino Rocio,
Schouwink Pascal,
Kochetygov Ilia,
Trukhina Olga,
Tarver Jacob D.,
Bulut Safak,
Yang Shuliang,
Brown Craig M.,
Ceriotti Michele,
Queen Wendy L.
Publication year - 2019
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201801253
Subject(s) - adsorption , van der waals force , neutron diffraction , density functional theory , hydrogen , metal , binding energy , metal organic framework , sodalite , diffraction , hydrogen storage , materials science , crystallography , chemical physics , chemistry , molecule , computational chemistry , zeolite , crystal structure , atomic physics , catalysis , physics , organic chemistry , optics
Herein we present a detailed study of the hydrogen adsorption properties of Cu‐BTTri, a robust crystalline metal–organic framework containing open metal‐coordination sites. Diffraction techniques, carried out on the activated framework, reveal a structure that is different from what was previously reported. Further, combining standard hydrogen adsorption measurements with in‐situ neutron diffraction techniques provides molecular level insight into the hydrogen adsorption process. The diffraction experiments unveil the location of four D 2 adsorption sites in Cu‐BTTri and shed light on the structural features that promote hydrogen adsorption in this material. Density functional theory (DFT), used to predict the location and strength of binding sites, corroborate the experimental findings. By decomposing binding energies in different sites in various energetic contributions, we show that van der Waals interactions play a crucial role, suggesting a possible route to enhancing the binding energy around open metal coordination sites.