Adsorption of Nitrogen-Containing Compounds on the (100) α-Quartz Surface: Ab Initio Cluster Approach

2014 ◽  
Vol 118 (6) ◽  
pp. 3023-3034 ◽  
Author(s):  
Oksana Tsendra ◽  
Andrea Michalkova Scott ◽  
Leonid Gorb ◽  
A. Daniel Boese ◽  
Frances C. Hill ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quartz Surface ◽  
Cluster Approach ◽  
Adsorption Of Nitrogen ◽  
Nitrogen Containing Compounds

scholarly journals Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces

RSC Advances ◽  
2019 ◽  
Vol 9 (62) ◽  
pp. 36066-36074
Author(s):  
Oksana Tsendra ◽  
A. Daniel Boese ◽  
Olexandr Isayev ◽  
Leonid Gorb ◽  
Andrea Michalkova Scott ◽  
...  
Keyword(s):  
P Adsorption ◽  
Adsorption Of Nitrogen ◽  
Adsorption Energies ◽  
Nitrogen Containing Compounds

Adsorption energies of different nitrogen-containing compounds on two hydroxylated (001) and (100) quartz surfaces are computed.

Impact of linker functionalization on the adsorption of nitrogen-containing compounds in HKUST-1

2020 ◽  
Vol 49 (36) ◽  
pp. 12610-12621 ◽  
Author(s):  
Shibiao Zong ◽  
Simin Huang ◽  
Xue-Rong Shi ◽  
Chunyan Sun ◽  
Shusheng Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Adsorption Of Nitrogen ◽  
Periodic Models ◽  
Nitrogen Containing Compounds

van der Waals density functional theory calculations are applied to investigate the adsorption of NO, NO2, NH3, C5H5N, C4H5N, and C4H4O on pristine and five X-functionalized HKUST-1 (X = CH3, CH3O, NH2, NO2, and Br) by employing periodic models.

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