Mechanisms of Na adsorption on graphene and graphene oxide: density functional theory approach Moon, Hye Sook; Lee, Ji Hye; Kwon, Soonchul; Kim, Il Tae; Lee, Seung Geol;
We investigated the adsorption of Na on graphene and graphene oxide, which are used as anode materials in sodium ion batteries, using density functional theory. The adsorption energy for Na on graphene was -0.507 eV at the hollow sites, implying that adsorption was favorable. In the case of graphene oxide, Na atoms were separately adsorbed on the epoxide and hydroxyl functional groups. The adsorption of Na on graphene oxide-epoxide (adsorption energy of -1.024 eV) was found to be stronger than the adsorption of Na on pristine graphene. However, the adsorption of Na on graphene oxide-hydroxyl resulted in the generation of NaOH as a by-product. Using density of states (DOS) calculations, we found that the DOS of the Na-adsorbed graphene was shifted down more than that of the Na-adsorbed graphene oxide-epoxide. In addition, the intensity of the DOS around the Fermi level for the Na-adsorbed graphene was higher than that for the Na-adsorbed graphene oxide-epoxide.
sodium ion battery;anode;graphene;graphene oxide;density functional theory;
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Slater MD, Kim D, Lee E, Johnson CS. Sodium-ion batteries. Adv Funct Mater, 23, 947 (2013). http://dx.doi.org/10.1002/adfm.201200691.
Ellis BL, Nazar LF. Sodium and sodium-ion energy storage batteries. Curr Opin Solid State Mater Sci, 16, 168 (2012). http://dx.doi.org/10.1016/j.cossms.2012.04.002.
Palomares V, Casas-Cabanas M, Castillo-Martinez E, Han MH, Rojo T. Update on Na-based battery materials. A growing research path. Energy Environ Sci, 6, 2312 (2013). http://dx.doi.org/10.1039/C3ee41031e.
Kim SW, Seo DH, Ma XH, Ceder G, Kang K. Electrode materials for rechargeable sodium-ion batteries: potential alternatives to current lithium-ion batteries. Adv Energy Mater, 2, 710 (2012). http://dx.doi.org/10.1002/aenm.201200026.
Palomares V, Serras P, Villaluenga I, Hueso KB, Carretero-Gonzalez J, Rojo T. Na-ion batteries, recent advances and present challenges to become low cost energy storage systems. Energy Environ Sci, 5, 5884 (2012). http://dx.doi.org/10.1039/C2ee02781j.
David L, Bhandavat R, Singh G. MoS2/graphene composite paper for sodium-ion battery electrodes. Acs Nano, 8, 1759 (2014). http://dx.doi.org/10.1021/Nn406156b.
Xie XQ, Su DW, Chen SQ, Zhang JQ, Dou SX, Wang GX. $SnS_2$ nanoplatelet@graphene nanocomposites as high-capacity anode materials for sodium-ion batteries. Chem Asian J, 9, 1611 (2014). http://dx.doi.org/10.1002/asia.201400018.
Kresse G, Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 54, 11169 (1996). http://dx.doi.org/10.1103/PhysRevB.54.11169.
Kresse G, Hafner J. Abinitio molecular-dynamics for liquid-metals. Phys Rev B, 47, 558 (1993). http://dx.doi.org/10.1103/Phys-RevB.47.558.
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 59, 1758 (1999). http://dx.doi.org/10.1103/PhysRevB.59.1758.
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 77, 3865 (1996). http://dx.doi.org/10.1103/PhysRevLett.77.3865.
Perdew JP, Burke K, Wang Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys Rev B, 54, 16533 (1996). http://dx.doi.org/10.1103/Phys-RevB.54.16533.
Kwon S, Choi JI, Lee SG, Jang SS. A density functional theory (DFT) study of $CO_2$ adsorption on Mg-rich minerals by enhanced charge distribution. Comput Mater Sci, 95, 181 (2014). http://dx.doi.org/10.1016/j.commatsci.2014.07.042.
Lee SG, Choi JI, Koh W, Jang SS. Adsorption of beta-D-glucose and cellobiose on kaolinite surfaces: density functional theory (DFT) approach. Appl Clay Sci, 71, 73 (2013). http://dx.doi.org/10.1016/j.clay.2012.11.002.
Kwon S, Lee SG, Chung E, Lee WR. $CO_2$ adsorption on $H_2O$-saturated BaO(1 0 0) and induced barium surface dissociation. Bull Korean Chem Soc, 36, 11 (2015).
Koh W, Choi JI, Donaher K, Lee SG, Jang SS. Mechanism of Li adsorption on carbon nanotube-fullerene hybrid system: a firstprinciples study. ACS Appl Mater Interfaces, 3, 1186 (2011). http://dx.doi.org/10.1021/Am200018w.
Koh W, Choi JI, Jeong E, Lee SG, Jang SS. Li adsorption on a Fullerene-Single wall carbon nanotube hybrid system: density functional theory approach. Curr Appl Phys, 14, 1748 (2014). http://dx.doi.org/10.1016/j.cap.2014.09.031.
Koh W, Moon HS, Lee SG, Choi JI, Jang SS. A first-principles study of lithium adsorption on a graphene-fullerene nanohybrid system. ChemPhysChem, 16, 789 (2015). http://dx.doi.org/10.1002/cphc.201402675.
Koh W, Choi JI, Lee SG, Lee WR, Jang SS. First-principles study of Li adsorption in a carbon nanotube-fullerene hybrid system. Carbon, 49, 286 (2011). http://dx.doi.org/10.1016/j.carbon.2010.09.022.
Monkhorst HJ, Pack JD. Special points for brillouin-zone integrations. Phys Rev B, 13, 5188 (1976). http://dx.doi.org/10.1103/PhysRevB.13.5188.
Grimme S, Antony J, Ehrlich S, Krieg H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys, 132, 154104 (2010). http://dx.doi.org/10.1063/1.3382344.
Manz TA, Sholl DS. Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic materials. J Chem Theory Comput, 8, 2844 (2012). http://dx.doi.org/10.1021/Ct3002199.
Manz TA, Sholl DS. Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials. J Chem Theory Comput, 6, 2455 (2010). http://dx.doi.org/10.1021/Ct100125x.
Kim MC, Hwang GS, Ruoff RS. Epoxide reduction with hydrazine on graphene: a first principles study. J Chem Phys, 131, 064704 (2009). http://dx.doi.org/10.1063/1.3197007.
Pei SF, Cheng HM. The reduction of graphene oxide. Carbon, 50, 3210 (2012). http://dx.doi.org/10.1016/j.carbon.2011.11.010.
Gao XF, Jang J, Nagase S. Hydrazine and thermal reduction of graphene oxide: reaction mechanisms, product structures, and reaction design. J Phys Chem C, 114, 832 (2010). http://dx.doi.org/10.1021/Jp909284g.
Yan JA, Chou MY. Oxidation functional groups on graphene: structural and electronic properties. Phys Rev B, 82, 125403 (2010). http://dx.doi.org/10.1103/Physrevb.82.125403.