Investigation of hydrogen adsorption sites in ferrocene-based hypercrosslinked polymers by DFT calculations

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...

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Bibliographic Details
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:
H2 uptake
Adsorption sites
DFT calculation
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785423009973

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http://www.sciencedirect.com/science/article/pii/S2238785423009973

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