Investigation of hydrogen adsorption sites in ferrocene-based hypercrosslinked polymers by DFT calculations
Herein, two types of Fc-based hypercrosslinked polymers (HHCP and DHCP) with high BET surface area (953.9 and 1062.7 m2 g−1) were prepared by direct one-step phenolic polycondensation aiming at high uptake capacity towards H2. As expected, the hydrogen uptake values of HHCP and DHCP were notably hig...
Main Authors: | Qi Peng, Hongwei Zhao, Qilin Yang, Guang Chen, Xinxiu Cao, Shaohui Xiong, Anguo Xiao, Gen Li, Bo Liu, Qingquan Liu |
---|---|
Format: | Article |
Language: | English |
Published: |
Elsevier
2023-05-01
|
Series: | Journal of Materials Research and Technology |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423009973 |
Similar Items
-
Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning
by: Nan Qu, et al.
Published: (2023-03-01) -
Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study
by: Mehmet Ferdi FELLAH
Published: (2017-12-01) -
Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
by: Umar YUNUSA, et al.
Published: (2021-11-01) -
Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel
by: Hailun Yang, et al.
Published: (2023-04-01) -
DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media
by: Mohd Sofi Numin, et al.
Published: (2023-04-01)