Please use this identifier to cite or link to this item: http://cmuir.cmu.ac.th/jspui/handle/6653943832/55926
Full metadata record
DC FieldValueLanguage
dc.contributor.authorSiriporn Jungsuttiwongen_US
dc.contributor.authorYutthana Wongnongwaen_US
dc.contributor.authorSupawadee Namuangruken_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorVinich Promaraken_US
dc.contributor.authorManaschai Kunasethen_US
dc.date.accessioned2018-09-05T03:05:08Z-
dc.date.available2018-09-05T03:05:08Z-
dc.date.issued2016-01-30en_US
dc.identifier.issn01694332en_US
dc.identifier.other2-s2.0-84959452625en_US
dc.identifier.other10.1016/j.apsusc.2015.11.170en_US
dc.identifier.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84959452625&origin=inwarden_US
dc.identifier.urihttp://cmuir.cmu.ac.th/jspui/handle/6653943832/55926-
dc.description.abstractFirst principle calculations were performed to study the adsorption of Hg on a transition metal(TM) decorated boron-doped graphene (BDG) surface. The study focused on six possible sites of TM atom on BDG surface to obtain the most stable site which has been used to find the most stable site for TM cluster on BDG surface, finally the adsorption of Hg0on a BDG surface decorated with TM atom and clusters were investigated. Geometric and electronic aspects of structures were investigated by density functional theory (DFT) using the DMol software package in Materials Studio 5.5. The main calculations were performed using the generalized gradient approximation with a PW91 functional. As a TM cluster, the Pd4type A structure shows the highest Hg adsorption performance. The Pd4-BDG adduct adsorbs a single Hg atom with adsorption energy of -0.97 eV. In-depth PDOS analysis suggested that the interaction of Hg-5d orbitals and Pd-4d, Pt-5d orbitals contribute to its high adsorption strength. Furthermore, the capacity studies of Hg adsorption on Pd4decorated BDG suggested that six Hg atoms could adsorb stably on the surface.en_US
dc.subjectMaterials Scienceen_US
dc.titleDensity functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metalsen_US
dc.typeJournalen_US
article.title.sourcetitleApplied Surface Scienceen_US
article.volume362en_US
article.stream.affiliationsUbon Rajathanee Universityen_US
article.stream.affiliationsThailand National Science and Technology Development Agencyen_US
article.stream.affiliationsChiang Mai Universityen_US
article.stream.affiliationsVidyasirimedhi Institute of Science and Technologyen_US
Appears in Collections:CMUL: Journal Articles

Files in This Item:
There are no files associated with this item.


Items in CMUIR are protected by copyright, with all rights reserved, unless otherwise indicated.