Published in
Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability
DOI: 10.1039/c8ta06497k
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Unravelling the electrochemical mechanisms for nitrogen fixation on single transition metal atoms embedded in defective graphitic carbon nitride
Journal article published in 2018 by
Xingzhu Chen,
Xiujian Zhao 
,
Zhouzhou Kong,
Wee-Jun Ong ,
Neng Li
,
Zhouzhou Kong,
Wee-Jun Ong ,
Neng Li
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Abstract
Single transition metal atoms supported by defective g-C3N4 are examined by DFT for electrochemical N2 fixation. The single Ti atom is the most promising candidate for its high activity and stability owing to the coordination number of the active center.