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dc.contributor.authorJittima Meepraserten_US
dc.contributor.authorAnchalee Junkaewen_US
dc.contributor.authorChompoonut Rungnimen_US
dc.contributor.authorManaschai Kunasethen_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorVinich Promaraken_US
dc.contributor.authorSupawadee Namuangruken_US
dc.description.abstract© 2015 Elsevier B.V. All rights reserved. Reactivity of single-vacancy defective graphene (DG) and DG-supported Pdnand Agn(n = 1, 13) for mercury (Hg0) adsorption has been studied using density functional theory calculation. The results show that Pdnbinds defective site of DG much stronger than the Agn, while metal nanocluster binds DG stronger than single metal atom. Metal clustering affects the adsorption ability of Pd composite while that of Ag is comparatively less. The binding strength of -8.49 eV was found for Pd13binding on DG surface, indicating its high stability. Analyses of structure, energy, partial density of states, and d-band center (ϵd) revealed that the adsorbed metal atom or cluster enhances the reactivity of DG toward Hg adsorption. In addition, the Hg adsorption ability of Mn-DG composite is found to be related to the ϵdof the deposited Mn, in which the closer ϵdof Mnto the Fermi level correspond to the higher adsorption strength of Hg on Mn-DG composite. The order of Hg adsorption strength on Mn-DG composite are as follows: Pd13(-1.68 eV) >> Ag13(-0.67 eV) ∼ Ag1(-0.69 eV) > Pd1(-0.62 eV). Pd13-DG composite is therefore more efficient sorbent for Hg0removal in terms of high stability and high adsorption reactivity compared to the Ag13. Further design of highly efficient carbon based sorbents should be focused on tailoring the ϵdof deposited metals.en_US
dc.subjectMaterials Scienceen_US
dc.titleCapability of defective graphene-supported Pd<inf>13</inf>and Ag<inf>13</inf>particles for mercury adsorptionen_US
article.title.sourcetitleApplied Surface Scienceen_US
article.volume364en_US National Science and Technology Development Agencyen_US Mai Universityen_US Institute of Science and Technologyen_US
Appears in Collections:CMUL: Journal Articles

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