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Design Principles for Covalent Organic Frameworks as Efficient Electrocatalysts in Clean Energy Conversion and Green Oxidizer Production
Author(s) -
Lin ChunYu,
Zhang Lipeng,
Zhao Zhenghang,
Xia Zhenhai
Publication year - 2017
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201606635
Subject(s) - covalent bond , materials science , catalysis , photovoltaics , rational design , nanotechnology , clean energy , porphyrin , oxygen evolution , design elements and principles , energy transformation , covalent organic framework , metal , photovoltaic system , photochemistry , organic chemistry , chemistry , computer science , electrochemistry , environmental science , physics , software engineering , ecology , biology , environmental protection , metallurgy , thermodynamics , electrode
Covalent organic frameworks (COFs), an emerging class of framework materials linked by covalent bonds, hold potential for various applications such as efficient electrocatalysts, photovoltaics, and sensors. To rationally design COF‐based electrocatalysts for oxygen reduction and evolution reactions in fuel cells and metal‐air batteries, activity descriptors, derived from orbital energy and bonding structures, are identified with the first‐principle calculations for the COFs, which correlate COF structures with their catalytic activities. The calculations also predict that alkaline‐earth metal‐porphyrin COFs could catalyze the direct production of H 2 O 2 , a green oxidizer and an energy carrier. These predictions are supported by experimental data, and the design principles derived from the descriptors provide an approach for rational design of new electrocatalysts for both clean energy conversion and green oxidizer production.