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Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction
Li, Hongyan1; Zhao, Zhifeng2; Cai, Qinghai1; Yin, Lichang3; Zhao, Jingxiang1
Corresponding AuthorYin, Lichang(lcyin@imr.ac.cn) ; Zhao, Jingxiang(xjz_hmily@163.com)
2020-02-28
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
ISSN2050-7488
Volume8Issue:8Pages:4533-4543
AbstractThe electrocatalytic nitrogen reduction reaction (eNRR) under ambient conditions using sustainable energy sources is a fascinating approach for ammonia (NH3) production to replace the industrial Haber-Bosch process with enormous energy input and continuous CO2 emissions. However, the eNRR process remains a coveted goal due to the poor product selectivity, low activity, and stability of traditional catalysts. Inspired by recent experimental advances in dual-atom catalysts, herein, by means of comprehensive spin-polarized density functional theory (DFT) computations, the catalytic performance of various binary transition metals dispersed in nitrogen-doped porous graphene (NPG) for the eNRR was systematically evaluated. Our results revealed that the N atoms around vacancies in the substrate can strongly stabilize the metal dimers by forming metal-N bonds. Among FeFe, FeCo, FeNi, FeCu, FeRh, FeRu, FePd, MoFe, MoCo, MoCu, MoRu, and MoMo, the binary FeRh embedded in NPG was identified as the best catalyst due to its lowest limiting potential (-0.22 V) and high selectivity towards the eNRR. Our results further suggested that the good eNRR catalytic activity of the dispersed FeRh mainly originates from its optimal eNRR intermediates' adsorption/desorption features, obvious suppressing effects on the hydrogen evolution reaction, and great promise for synthesis. Our work not only opens a new door to advance sustainable NH3 production by tailoring the electronic structures of binuclear metal atoms, but also provides deeper insight into the structure-performance relationships of dual sites for eNRR electrocatalysts.
Funding OrganizationNatural Science Funds for Distinguished Young Scholar of Heilongjiang Province ; National Natural Science Foundation of China ; Project of Introducing Talent of Guangdong University of Petrochemical Technology
DOI10.1039/c9ta13599e
Indexed BySCI
Language英语
Funding ProjectNatural Science Funds for Distinguished Young Scholar of Heilongjiang Province[JC2018004] ; National Natural Science Foundation of China[51972312] ; National Natural Science Foundation of China[51472249] ; Project of Introducing Talent of Guangdong University of Petrochemical Technology[519614] ; Project of Introducing Talent of Guangdong University of Petrochemical Technology[519162]
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000519704200034
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/137707
Collection中国科学院金属研究所
Corresponding AuthorYin, Lichang; Zhao, Jingxiang
Affiliation1.Harbin Normal Univ, Minist Educ, Coll Chem & Chem Engn, Key Lab Photon & Elect Bandgap Mat, Harbin 150025, Peoples R China
2.Guangdong Univ Petrochem Technol, Coll Chem, Maoming 525000, Peoples R China
3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Li, Hongyan,Zhao, Zhifeng,Cai, Qinghai,et al. Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction[J]. JOURNAL OF MATERIALS CHEMISTRY A,2020,8(8):4533-4543.
APA Li, Hongyan,Zhao, Zhifeng,Cai, Qinghai,Yin, Lichang,&Zhao, Jingxiang.(2020).Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction.JOURNAL OF MATERIALS CHEMISTRY A,8(8),4533-4543.
MLA Li, Hongyan,et al."Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction".JOURNAL OF MATERIALS CHEMISTRY A 8.8(2020):4533-4543.
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