Understanding the adsorption mechanism of Ni(II) on graphene oxides by batch experiments and density functional theory studies

查看全文 作　　者：Yuantao [1,2]Chen;[2]WeiZhang;Shubin [1]Yang;Aatef [3]Hobiny;Ahmed [3]Alsaedi;Xiangke [1,2,3]Wang

机构地区：[1]School of Chemistry and Environment,North China Electric Power University,Beijing 102206,China;[2]Department of Chemistry,Qinghai Normal University,Xining 810008,China;[3]NAAM Research Group,Faculty of Science,King Abdulaziz University,Jeddah 21589,Saudi Arabia

出　　处：《Science China Chemistry》索引2016年第59卷第4期,共8页

基　　金：supported by the Deanship of Scientific Research,King Abdulaziz University(41-130-36-Hi Ci) 摘　　要：The graphene oxides(GOs) have attracted multidisciplinary study because of their special physicochemical properties. The high surface area and large amounts of oxygen-containing functional groups make GOs suitable materials for the efficient elimination of heavy metal ions from aqueous solutions. Herein the sorption of Ni(II) on GOs was studied using batch experiments, and the results showed that the sorption of Ni(II) is strongly dependent on p H and ionic strength at pH<8, and independent of ionic strength at pH>8. The sorption of Ni(II) is mainly dominated by outer-sphere surface complexation and ion exchange at low p H, and by inner-sphere surface complexation at high p H. The interaction of Ni(II) with GOs was also investigated by theoretical density functional theory(DFT) calculations, and the results show that the sorption of Ni(II) on GOs is mainly attributed to the –COH and –COC groups and the DFT calculations show that Ni(II) forms stable GO_Ni_triplet structure with the binding energy of -39.44 kcal/mol, which is in good agreement with the batch sorption experimental results. The results are important for the application of GOs as adsorbents in the efficient removal of Ni(II) from wastewater in environmental pollution cleanup. 关键词：密度泛函理论吸附机理氧化石墨批实验 Ni(Ⅱ) 低PH值镍离子强度

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Understanding the adsorption mechanism of Ni(II) on graphene oxides by batch experiments and density functional theory studies

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