Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Pasti, Igor A.Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia. (författare)

Atomic adsorption on graphene with a single vacancy : systematic DFT study through the periodic table of elements

QC 20180117
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation of carbon materials in advanced technologies. We report the results of a systematic DFT study of atomic adsorption on graphene with a single vacancy for the elements of rows 1-6 of the periodic table of elements (PTE), excluding lanthanides. The calculations have been performed using the PBE, long-range dispersion interaction-corrected PBE (PBE+D2 and PBE+D3) and non-local vdW-DF2 functionals. We find that most elements strongly bind to the vacancy, except for the elements of groups 11 and 12, and noble gases, for which the contribution of dispersion interaction to bonding is most significant. The strength of the interaction with the vacancy correlates with the cohesive energy of the elements in their stable phases: the higher the cohesive energy is, the stronger bonding to the vacancy can be expected. As most atoms can be trapped at the SV site we have calculated the potentials of dissolution and found that in most cases the metals adsorbed at the vacancy are more "noble" than they are in their corresponding stable phases.

Jovanovic, AleksandarUniv Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;CEST Kompetenzzentrum Elekrochem Oberflachentechn, Viktor Kaplan Str 2,Sect A, A-2700 Wiener Neustadt, Austria. (författare)
Dobrota, Ana S.Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia. (författare)
Mentus, Slavko V.Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia. (författare)
Johansson, BörjeKTH,Uppsala universitet,Materialteori,Royal Inst Technol, KTH, Sch Ind Engn & Management, Dept Mat Sci & Engn, Stockholm, Sweden,Materialvetenskap,Uppsala University, Sweden(Swepub:kth)u13m8u34 (författare)
Skorodumova, Natalia V.KTH,Uppsala universitet,Materialteori,Royal Inst Technol, KTH, Sch Ind Engn & Management, Dept Mat Sci & Engn, Stockholm, Sweden,Materialvetenskap,Uppsala University, Sweden(Swepub:kth)u1x6ydfb (författare)
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;CEST Kompetenzzentrum Elekrochem Oberflachentechn, Viktor Kaplan Str 2,Sect A, A-2700 Wiener Neustadt, Austria. (creator_code:org_t)

Ingår i:Physical Chemistry, Chemical Physics - PCCP: Royal Society of Chemistry (RSC)20:2, s. 858-8651463-90761463-9084

Av författaren/redakt...: Pasti, Igor A.; Jovanovic, Aleks ...; Dobrota, Ana S.; Mentus, Slavko V ...; Johansson, Börje; Skorodumova, Nat ...

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