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Isotopic H/D exchange on graphenes. A combined experimental and theoretical study
Applied Catalysis A: General ( IF 5.5 ) Pub Date : 2017-08-14 , DOI: 10.1016/j.apcata.2017.08.018
German Sastre , Amparo Forneli , Valer Almasan , Vasile I. Parvulescu , Hermenegildo Garcia

Adsorption of H2/D2 on graphene (G), graphene oxide (GO), single walled carbon nanotube (SWCNT), N-doped graphene [(N)G], and a sample of active carbon (C) has led to the detection of HD, indicating dissociative chemisorption of hydrogen on the surface of the material. The amount of HD detected follows the order G > SWCNT > GO ∼ (N)G ∼ C, G giving about five-fold higher H2/D2 adsorption and HD exchange level than SWCNT and about ten-fold larger values than that of the other samples. Quantum-chemistry calculations modeling a carbon atom vacancy on a G cluster estimates an activation barrier for H2 dissociation of ca. 84 kJ/mol for a mechanism involving under coordinated carbon atoms at the defect site.



中文翻译:

石墨烯上的同位素H / D交换。实验与理论相结合的研究

H 2 / D 2在石墨烯(G),氧化石墨烯(GO),单壁碳纳米管(SWCNT),N掺杂石墨烯[(N)G]和活性炭(C)样品上的吸附导致HD的检测,表明材料表面氢的解离化学吸附。HD的检测量遵循G> SWCNT> GO〜(N)G〜C的顺序,G的H 2 / D 2吸附和HD交换水平比SWCNT高大约五倍,比HCNT高出十倍。其他样品。对G簇上的碳原子空位建模的量子化学计算估计了Ca的H 2离解的激活势垒。84 kJ / mol是涉及缺陷位点碳原子配位不足的机理。

更新日期:2017-08-14
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