Articles with "dft screening" as a keyword



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A DFT Screening of M-HKUST-1 MOFs for Nitrogen-Containing Compounds Adsorption

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Published in 2018 at "Nanomaterials"

DOI: 10.3390/nano8110958

Abstract: To develop promising adsorbent candidates for adsorptive denitrogenation, we screened the adsorption of NO, NO2, and NH3 in 19 M-HKUST-1 (M = Be, Fe, Ni, Cr, Co, Cu, V, Zn, Mo, Mn, W, Sn, Ti,… read more here.

Keywords: adsorption; no2 nh3; hkust mofs; screening hkust ... See more keywords