2017
DOI: 10.1007/s40843-017-9070-1
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Exploring an effective oxygen reduction reaction catalyst via 4e− process based on waved-graphene

Abstract: A novel pure and N-doped waved-graphene electro-catalyst with various wavelengths for oxygen reduction reaction (ORR) is explored in acid medium based on the firstprinciples calculations. The associative and dissociative mechanism are both explored from the O 2 adsorption to the H 2 O formation step by step, from which the dissociative mechanism is likely the only way with an effective 4e − process. Furthermore, a very favorable and effective mechanism is proposed for the ORR process, which may provide a guide… Show more

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Cited by 12 publications
(12 citation statements)
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References 51 publications
(57 reference statements)
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“…[147] The adsorption energy of O 2 at the top of ripple position was calculated as to be −0.09, −0.36, and −0.62 eV under compressions of 30%, 40%, and 50%, respectively, the latter two of which being larger than the O 2 adsorption energy on N-doped graphene (−0.20 eV). [147,148] Upon N-doping waved graphene, O 2 adsorption energy with 30%, 40%, and 50% compression changed to −0.83, −1.05, and −1.22 eV, respectively, suggesting improved binding abilities. [147] All of these cases are also marked by significant charge transfer from the waved graphene to the O 2 molecule, sometimes as close to one electron.…”
Section: Wwwadvancedsciencenewscommentioning
confidence: 99%
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“…[147] The adsorption energy of O 2 at the top of ripple position was calculated as to be −0.09, −0.36, and −0.62 eV under compressions of 30%, 40%, and 50%, respectively, the latter two of which being larger than the O 2 adsorption energy on N-doped graphene (−0.20 eV). [147,148] Upon N-doping waved graphene, O 2 adsorption energy with 30%, 40%, and 50% compression changed to −0.83, −1.05, and −1.22 eV, respectively, suggesting improved binding abilities. [147] All of these cases are also marked by significant charge transfer from the waved graphene to the O 2 molecule, sometimes as close to one electron.…”
Section: Wwwadvancedsciencenewscommentioning
confidence: 99%
“…(h,i) are reproduced with permission. [147] Copyright 2017, Springer Nature. www.advancedsciencenews.com be dissociated to benefit the 4e − ORR process.…”
Section: Wwwadvancedsciencenewscommentioning
confidence: 99%
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“…Эффективность подобных катализаторов подтверждена как экспериментально [5,13], так и обоснована квантовохимическими расчетами [14]. В связи с этим следует обратить внимание на работу [15], в которой в качестве эффективного катализатора РВК рассмотрен так называемый волнообразный графеновый образец. Согласно утверждениям авторов, атомы углерода, находящиеся на вершинах рипперов (возвышенностей), обладают повышенной каталитической активностью, обусловленной возрастанием их химического потенциала и уменьшением кривизны сжатой графеновой наноленты.…”
Section: методом теории функционала плотности (B3lyp 6-31 G**) выполunclassified