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First-Principles Investigation of Adsorption of Ag on Defected and Ce-Doped Graphene

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First-Principles Investigation of Adsorption of Ag on Defected and Ce-Doped Graphene materials Article First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene Zhou Fan 1,*, Min Hu 1,*, Jianyi Liu 2, Xia Luo 1, Kun Zhang 1 and Zhengchao Tang 1 1 School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China; [email protected] (X.L.); [email protected] (K.Z.); [email protected] (Z.T.) 2 State Key Laboratory of Oil and Gas Reservoir Geology and Development Engineering, Southwest Petroleum University, Chengdu 610500, China; [email protected] * Correspondence: [email protected] (Z.F.); [email protected] (M.H.) Received: 21 January 2019; Accepted: 18 February 2019; Published: 21 February 2019 Abstract: To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers. Keywords: first-principles calculation; graphene; Ag adsorption; wettability; defect and Ce doping; Ag-graphene composite filler 1. Introduction Silver-based filler and graphene are the two main materials that will be discussed in this study. Silver-based filler is a very important kind of brazing material, which has the advantages of a high strength, good mechanical properties, a high electrical conductivity, corrosion resistance, and so on [1–3]. It can join carbide, ceramics, glass, and diamond, and therefore plays an important role in the development of brazing material [4–7]. Silver-based filler is widely used in the aerospace, super-hard tools, and other manufacturing fields. Owning to its two-dimensional structure and unique physicochemical properties [8–10], graphene has excellent properties, such as a high surface area, fracture strength, and low density [11,12], making itself an ideal reinforcement for high performance composites [13–16]. At present, although graphene reinforced silver-based composite filler has been extensively studied in various types of metal and ceramic welding [17–22], it still faces the potential problem of poor wettability for graphene [23]. Experiments have shown that the adsorption energy and charge transfer between Ag and graphene are low due to the poor wettability [24–26], whereas doping in graphene can improve the interaction and charge transfer between graphene and metal [27]. Ali Ashraf [28] suggested that the doping-induced modulation of the charge carrier density in graphene influences its wettability and adhesion, for the first time. Recently, the results of some experiments showed that the vacancy defect can increase the adsorption energy and increase the Fermi level [29]. In addition, a further study found the formation of p-type doping with vacancy defect graphene, which can promote the electron transport of graphene and metal [30]. The above studies show that doping can significantly improve the adsorption performance between graphene and metal. Rare earth elements are called metal "vitamins", and trace rare earths can significantly increase the properties of metals [31]. Materials 2019, 12, 649; doi:10.3390/ma12040649 www.mdpi.com/journal/materials MaterialsMaterials2019 ,201912, 649, 12, x FOR PEER REVIEW 2 of 88 experimental studies have shown that doping with rare earth elements can improve the wettability Previousof Ag30CuZn experimental filler [32]. studies Based have on this shown finding, that doping the hypothesis with rare has earth been elements proposed can improvethat doping the wettabilitygraphene with of Ag30CuZn rare earth fillerelement [32]. Ce Based would on enhance this finding, the wettability the hypothesis between has been graphene proposed and thatAg. dopingBesides, graphene it is usually with difficult rare earth to obtain element the Ce data would of adsorption enhance the energy wettability and charge between transfer graphene fromand the Ag.experiments. Besides, itTherefore, is usually a difficult first-principles to obtain quantu the datam-mechanical of adsorption calculation energy and is chargean effective transfer way from to theinvestigate experiments. the interaction Therefore, between a first-principles different types quantum-mechanical of atoms. calculation is an effective way to investigateIn this the study, interaction the adsorption between behavior different typesof Ag of atoms atoms. on vacancy-deficient graphene (VG) and Ce-dopedIn this graphene study, the was adsorption calculated behavior by first-princi of Agples atoms theory. on vacancy-deficient By analyzing the graphene adsorption (VG) energy, and Ce-dopedband structure, graphene and waspopulation, calculated the by effects first-principles of vacancy theory. defects By and analyzing Ce doping the adsorptionon the adsorption energy, bandbehavior structure, of Ag andon graphene population, were the investigated. effects of vacancy The interaction defects and between Ce doping Ag and on thegraphene adsorption and behaviorelectron oftransfer Ag on graphenewere discussed. were investigated. This research The interactionwill help betweento improve Ag andthe graphene wettability and between electron transfergraphene were and discussed. silver-based This composite research willfillers, help th tous improveproviding the theoretical wettability guidance between grapheneand technical and silver-basedsupport for the composite application fillers, of grap thushene-reinforced providing theoretical composite guidance fillers. and technical support for the application of graphene-reinforced composite fillers. 2. Theoretical Method 2. Theoretical Method The calculations were performed using the CASTEP code [33], which is a plane-wave, pseudo potentialThe calculationsprogram werebased performed on density using thefuncti CASTEPonal codetheory [33 ],(DFT) which is[34–36]. a plane-wave, The electron pseudo potentialexchange-correlation program based interactions on density were functional expressed theory with (DFT) a generalized [34–36]. The gradient electron approximation exchange-correlation (GGA) interactions[37,38] in werethe form expressed of the with Perdew–Burke–Ernzerh a generalized gradient approximation (PBE) of functional (GGA) [37 ,38[39].] in theThe form ultrasoft of the Perdew–Burke–Ernzerhpseudopotential was used (PBE) to describe of functional the interaction [39]. The ultrasoftinside and pseudopotential outside the domain was used approximately. to describe theThe interaction plane wave inside kinetic and outsideenergy thecutoff domain was approximately.set to 450 eV, Theand planeBrillouin-zone wave kinetic integration energy cutoff was wasperformed set to 450 with eV, a 3 and × 3 Brillouin-zone× 1 Monkhorst–Pack integration k-point was mesh. performed The setting with of a the 3 × k3 point× 1 Monkhorst–Pack not only ensures k-pointthe accuracy mesh. Theof the setting results, of the but k point also notcontrols only ensures the computational the accuracy ofefficiency. the results, The but alsoconvergence controls thetolerances computational for the geometric efficiency. optimization The convergence were tolerancesset as follows: for the the geometric force on each optimization atom was were 0.05 eV/Å; set as follows:the max thestress force on each on each cell atomwas 0.1 was GPa; 0.05 the eV/Å; max thedisplacement max stress on on each each atom cell was was 0.1 0.002 GPa; Å; theand max the −5 displacementconvergence energy on each was atom 2.0 was × 10 0.002−5 eV/atom. Å; and the convergence energy was 2.0 × 10 eV/atom. A 44 ×× 44 supercell supercell with with a a periodic periodic boundary condition along the x-y plane was employed for the infiniteinfinite graphenegraphene sheet sheet model. model. The The vacuum vacuum was was set se witht with 20 20 Å inÅ in the the z direction, z direction, which which could could avoid avoid the interactionthe interaction between between periodic periodic graphene graphene layers layers [40]. By [40]. removing By removing a chosen a C chosen atom in C intrinsic atom in graphene, intrinsic thegraphene, model ofthe VG model was built.of VG The was model built. of The Ce-doped model graphene of Ce-doped was establishedgraphene was by substituting established aby C atomsubstituting in intrinsic a C atom graphene in intrinsic with a graphene Ce atom. Towith create a Ce a atom. model To of create Ag adsorption a model of on Ag VG adsorption or Ce-doped on graphene,VG or Ce-doped a single graphene, Ag atom a wassingle placed Ag atom above was the placed graphene. aboveHere, the graphene. we consider Here, the we adsorption consider the of theadsorption atom on of three the atom sites: on the three hollow sites: (H) the site hollow in the center(H) site of in a hexagonthe center and of hollowa hexagon binding and sitehollow for vacancy-deficientbinding site for vacancy-deficient graphene, the bridge graphene, (B) site the at the bridge midpoint (B) site of aat C–Cthe midpoint bond and of C–Ce a C–C bond, bond the and top (TC–CeC) site bond, directly the top above (TC) a
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