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...

Descripción completa

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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6266483/
https://www.ncbi.nlm.nih.gov/pubmed/30463353
http://dx.doi.org/10.3390/nano8110958

Ejemplares similares