Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

Lakshitha Jasin Arachchige ¹Yongjun Xu ²Zhongxu Dai ³Xiao Li Zhang ⁴Feng Wang ⁵Chenghua Sun¹

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作者信息

1. School of Chemical Engineering and Energy Technology,Dongguan University of Technology,Dongguan 523808,China;Department of Chemistry and Biotechnology,and Centre for Translational Atomaterials,FSET,Swinburne University of Technology,Hawthorn,Victoria 3122,Australia
2. School of Chemical Engineering and Energy Technology,Dongguan University of Technology,Dongguan 523808,China
3. Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion Materials,College of Materials and Chemical Engineering,China Three Gorges University,Yichang 443002,China
4. State Centre for International Cooperation on Designer Low-Carbon&Environmental Materials,School of Materials Science and Engineering,Zhengzhou University,Henan 450001,China
5. Department of Chemistry and Biotechnology,and Centre for Translational Atomaterials,FSET,Swinburne University of Technology,Hawthorn,Victoria 3122,Australia
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Abstract

Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to tradi-tional Haber-Bosch process.Currently,development of an efficient and effective electrocatalyst is one of the remaining key challenges.In this work,density functional theory(DFT)computations were systemat-ically employed on double transition metal atoms(Fe,Co,Ni,Cu and Mo)anchored Graphdiyne(GDY)for nitrogen reduction reaction(NRR).The Co-Ni heteronuclear complex and Mo-Mo homonuclear complex showed the highest NRR activity while demonstrating synergistic effect of double atomic catalytic sites towards the promising NRR activity.

Key words

Double atom catalyst/Graphdiyne/NRR/First-principles calculation

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基金项目

出版年

2021

材料科学技术(英文版)

中国金属学会中国材料研究学会中国科学院金属研究所

材料科学技术(英文版)

CSTPCDCSCDSCI

影响因子：0.657

ISSN：1005-0302

参考文献量64

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