Trends of elemental adsorption on graphene

Abstract

Adding impurities or doping through adsorption is an effective way to tailor the properties of graphene-based materials. The capability of making predictions with regard to the trends of elemental adsorption on graphene is crucial to a better understanding of the more complex adsorption cases. It also provides useful guidelines for fabricating 2D graphene materials with novel properties. In this review, we show trends of elemental adsorption on graphene with elements of the periodic table, based on previous studies and supplemented with our recent calculations. We also discuss the effects of atomic ratios on some properties of this element-adsorbed graphene system. Trends of properties studied include binding energy, most stable site, adatom height, migration energy, Fermi energy shift, graphene distortion, magnetization, charge transfer, and electronic energy band gap at Fermi energy. Certainly, there is ample scope to investigate the electronic structures of elemental adsorption on graphene based on period and group of the periodic table, and atomic ratio.

Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

“…First, strong bonding is reported for the elements in the middle of p-series [6]. However, afterwards weak bonding of np 3 elements is predicted using dispersion-corrected GGA [9]. Moreover, previous LDA studies [5,6] predict rather strong adsorption for some elements, like in the case of O, for which the LDA binding energy is twice as large as the GGA one [9].…”

“…We calculated the adsorption of all the elements of the PTE located in rows 1 to 6 (except lanthanides), on pristine graphene modelled as 4×4 cell (32 atoms). We chose to use a larger simulation cell compared to those used in the previous works [6,9] in order to minimize the adatom-image interaction. The repeated graphene sheets were separated from each other by 20 Å of vacuum.…”

“…Interestingly, the studies of noble gas adsorption on graphene are rather rare. Noble gases were also omitted in previous systematic studies of atomic adsorption on graphene [6,9]. The interaction of noble gases with graphene is dominated by dispersion interaction; therefore, we assume that bonding is associated with a polarization of the noble gas electron cloud.…”

“…In contrast, Valencia et al [8] predict that such elements in the 3d series (Cr and Mn) only weakly physisorb on graphene. While the binding energy maxima are also expected along the 4d and 5d series based on the LDA studies [5,6], Widjaja et al [9] predict different trends along the 3d series, on one hand, and along 4d and 5d series, on the other. The same holds for the p-elements.…”

Phenol dissociation on pristine and defective graphene

“…On the other hand, the saturated bonds in pristine graphene renders it relatively inert. Nonetheless, the material is capable of forming weak interlayer bonds (as in graphite) [11], strong multi-functional bonds (as in graphene oxide) [12] and various covalent bonds with halogens (as in fluorographene ) [13] and other pure elements [14][15][16][17]. In relations to phenol-graphene interaction, phenolic materials have been used to adsorb epoxy (O) or hydroxyl (OH) in graphene oxide to synthesize graphene [18,19].…”