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The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study
Yang, L; Yu, LB; Liu, SS; Song, EH; Song, YD; Xiao, BB
2020-08-14
Source PublicationCHEMISTRYSELECT
ISSN2365-6549
Issue30Pages:9370
SubtypeArticle
AbstractThe ammonia synthesis under ambient condition is of significance for sustainable energy utilization. Herein, the nitrogen reduction reaction (NRR) on FeN(3)embedded graphane and fluorographene are investigated by density functional theory calculations. Our results indicate that the functional fluorographene accelerates electrocatalytic N(2)fixation with an onset-potential of 0.97 V via alternating mechanism, being superior to the graphane counterpart. Furthermore, the fluorination alleviates the H poisoning and increases NRR selectivity. The improved performance is originated from the strong electron-withdrawing of the F decoration. Moreover, the inferior NRR performance of the FeN(3)decorated graphane indicates the infeasibility as the NRR electrode, reasonably avoiding the experimental attempt. This finding opens up the new design for the carbon-based electrocatalysts with high efficiency of NH(3)synthesis.
DOI10.1002/slct.202002729
WOS KeywordOXYGEN REDUCTION REACTION ; NITROGEN REDUCTION ; AMMONIA ; ATOM ; ELECTROCATALYST ; GRAPHENE ; ELECTROREDUCTION ; MONOLAYER ; MOS2
Language英语
WOS Research AreaChemistry
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27832
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Yang, L,Yu, LB,Liu, SS,et al. The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study[J]. CHEMISTRYSELECT,2020(30):9370.
APA Yang, L,Yu, LB,Liu, SS,Song, EH,Song, YD,&Xiao, BB.(2020).The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study.CHEMISTRYSELECT(30),9370.
MLA Yang, L,et al."The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study".CHEMISTRYSELECT .30(2020):9370.
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