Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption
© 2015 Elsevier B.V. All rights reserved. Reactivity of single-vacancy defective graphene (DG) and DG-supported Pd n and Ag n (n = 1, 13) for mercury (Hg 0 ) adsorption has been studied using density functional theory calculation. The results show that Pd n binds defective site of DG much stronge...
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th-cmuir.6653943832-420732017-09-28T04:25:05Z Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption Meeprasert J. Junkaew A. Rungnim C. Kunaseth M. Kungwan N. Promarak V. Namuangruk S. © 2015 Elsevier B.V. All rights reserved. Reactivity of single-vacancy defective graphene (DG) and DG-supported Pd n and Ag n (n = 1, 13) for mercury (Hg 0 ) adsorption has been studied using density functional theory calculation. The results show that Pd n binds defective site of DG much stronger than the Ag n , 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 Pd 13 binding on DG surface, indicating its high stability. Analyses of structure, energy, partial density of states, and d-band center (ϵ d ) revealed that the adsorbed metal atom or cluster enhances the reactivity of DG toward Hg adsorption. In addition, the Hg adso rption ability of M n -DG composite is found to be related to the ϵ d of the deposited M n , in which the closer ϵ d of M n to the Fermi level correspond to the higher adsorption strength of Hg on M n -DG composite. The order of Hg adsorption strength on M n -DG composite are as follows: Pd 13 (-1.68 eV) > > Ag 13 (-0.67 eV) ∼ Ag 1 (-0.69 eV) > Pd 1 (-0.62 eV). Pd 13 -DG composite is therefore more efficient sorbent for Hg 0 removal in terms of high stability and high adsorption reactivity compared to the Ag 13 . Further design of highly efficient carbon based sorbents should be focused on tailoring the ϵ d of deposited metals. 2017-09-28T04:25:05Z 2017-09-28T04:25:05Z 2016-02-28 Journal 01694332 2-s2.0-84963830366 10.1016/j.apsusc.2015.12.078 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84963830366&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/42073 |
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© 2015 Elsevier B.V. All rights reserved. Reactivity of single-vacancy defective graphene (DG) and DG-supported Pd n and Ag n (n = 1, 13) for mercury (Hg 0 ) adsorption has been studied using density functional theory calculation. The results show that Pd n binds defective site of DG much stronger than the Ag n , 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 Pd 13 binding on DG surface, indicating its high stability. Analyses of structure, energy, partial density of states, and d-band center (ϵ d ) revealed that the adsorbed metal atom or cluster enhances the reactivity of DG toward Hg adsorption. In addition, the Hg adso rption ability of M n -DG composite is found to be related to the ϵ d of the deposited M n , in which the closer ϵ d of M n to the Fermi level correspond to the higher adsorption strength of Hg on M n -DG composite. The order of Hg adsorption strength on M n -DG composite are as follows: Pd 13 (-1.68 eV) > > Ag 13 (-0.67 eV) ∼ Ag 1 (-0.69 eV) > Pd 1 (-0.62 eV). Pd 13 -DG composite is therefore more efficient sorbent for Hg 0 removal in terms of high stability and high adsorption reactivity compared to the Ag 13 . Further design of highly efficient carbon based sorbents should be focused on tailoring the ϵ d of deposited metals. |
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Meeprasert J. Junkaew A. Rungnim C. Kunaseth M. Kungwan N. Promarak V. Namuangruk S. |
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Meeprasert J. Junkaew A. Rungnim C. Kunaseth M. Kungwan N. Promarak V. Namuangruk S. Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption |
author_facet |
Meeprasert J. Junkaew A. Rungnim C. Kunaseth M. Kungwan N. Promarak V. Namuangruk S. |
author_sort |
Meeprasert J. |
title |
Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption |
title_short |
Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption |
title_full |
Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption |
title_fullStr |
Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption |
title_full_unstemmed |
Capability of defective graphene-supported Pd<inf>13</inf> and Ag<inf>13</inf> particles for mercury adsorption |
title_sort |
capability of defective graphene-supported pd<inf>13</inf> and ag<inf>13</inf> particles for mercury adsorption |
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2017 |
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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84963830366&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/42073 |
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