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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(2), and NH(3) 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-principle calculations. Of these, four variants o...

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Detalles Bibliográficos
Autores principales:	Zong, Shibiao, Zhang, Yajing, Lu, Na, Ma, Pan, Wang, Jianguo, Shi, Xue-Rong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6266483/ https://www.ncbi.nlm.nih.gov/pubmed/30463353 http://dx.doi.org/10.3390/nano8110958

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