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Materials 2017, 10, 1399 Materials 2017, 10, 1399 3.2.H2 AdsorptiononLi-β12-B-Boorroopphheennee 2 12 4 of 10 4 of 10 3.2.1. The Adsorption Structure of Li-β 3.2.1. The Adsorption Structure of Li-β12-Borophene -Borophene It is well known that doping alkali metal atoms to modify hydrogen storage materials may can 12 It is well known that doping alkali metal atoms to modify hydrogen storage materials may can greatly improve the hydrogen storage properties and increase the hydrogen storage capacity. Specially, greatly improve the hydrogen storage properties and increase the hydrogen storage capacity. lithium (Li) has been widely employed to functionalize 2D materials and improve the hydrogen storage Specially, lithium (Li) has been widely employed to functionalize 2D materials and improve the ability. Therefore, in the following section, we chose to add Li atoms to modify the hydrogen storage hydrogen storage ability. Therefore, in the following section, we chose to add Li atoms to modify the properties of β hydrogen storage properties of β12-borophene. -borophene. We examined the adsorption of Li atoms on pure β 12 We examined the adsorption of Li atoms on pure β12-borophene. After optimization, we obtained three different stable adsorption structures, as shown in Figure 3a–c. Similar to Li-decorating three different stable adsorption structures, as shown in Figure 3a–c. Similar to Li-decorating graphene [37], the most favorable Li adsorption site on β -borophene is the hollow center of B 12 graphene [37], the most favorable Li adsorption site on β12-borophene is the hollow center of B ring ring (Figure 3a). (Figure 3a). 12 -borophene. After optimization, we obtained r=2.289Å =−. (a) r=2.298Å =−. r=2.195Å =−. (b) r=2.286Å =−. r=2.286Å =−. (c) r=2.238Å =−. (e) Figure 3. The optimized atomic structure of Li atom decorated β12-borophene. (a–c) show the one (f) atom decorated single-sided β12-borophene, respectively. (d–f) show the two Li atoms decorated (d) Figure 3. The optimized atomic structure of Li atom decorated β12-borophene. (a–c) show the one Li Li atom decorated single-sided β12-borophene, respectively. (d–f) show the two Li atoms decorated double-sided β12-borophene, respectively. double-sided β12-borophene, respectively. Doping alkali metal atoms to modify hydrogen storage materials requires the average Doping alkali metal atoms to modify hydrogen storage materials requires the average adsorption adsorption energy of the metal atoms on the substrate to be greater than the cohesive energy of the energy of the metal atoms on the substrate to be greater than the cohesive energy of the metal atoms metal atoms in the solid form [38]. The average adsorption energy of Li atom on the β12-borophene is in the solid form [38]. The average adsorption energy of Li atom on the β12-borophene is −3.088 eV, −3.088 eV, which is significantly greater than the cohesive energy of −1.795 eV of Li [39]. This indicates which is significantly greater than the cohesive energy of −1.795 eV of Li [39]. This indicates that Li that Li atoms can be dispersed uniformly on β12-borophene, instead of forming metal clusters. atoms can be dispersed uniformly on β12-borophene, instead of forming metal clusters. There are three stable adsorption structures of two Li atoms after adsorption on the β12- borophene as shown in Figure 3d–f, respectively. One of the most stable adsorption sites involves the two Li atoms being located on both sides of the same B ring. The distance between Li and the nearest B is 2.298 Å. The average adsorption energy is −3.106 eV, which is larger than the cohesive energy ofPDF Image | Li-Decorated Borophene as Potentia for Hydrogen Storage
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