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

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

To develop promising adsorbent candidates for adsorptive denitrogenation, we screened the adsorption of NO, NO<sub>2</sub>, and NH<sub>3</sub> in 19 M-HKUST-1 (M = Be, Fe, Ni, Cr, Co, Cu, V, Zn, Mo, Mn, W, Sn, Ti, Cd, Mg, Sc, Ca, Sr, and Ba) systematically using first-princip...

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Bibliographic Details
Main Authors: Shibiao Zong, Yajing Zhang, Na Lu, Pan Ma, Jianguo Wang, Xue-Rong Shi
Format: Article
Language:English
Published: MDPI AG 2018-11-01
Series:Nanomaterials
Subjects:
HKUST-1
metal substitution
density functional theory calculations
molecular adsorption
dissociation
nitrogen-containing compounds
Online Access:https://www.mdpi.com/2079-4991/8/11/958

Internet

https://www.mdpi.com/2079-4991/8/11/958

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