title: Carbon-tuned bonding method significantly enhanced the hydrogen storage of BN-Li complexes.
abstract: Through first-principles calculations, we found doping carbon atoms onto BN monolayers (BNC) could significantly strengthen the Li bond on this material. Unlike the weak bond strength between Li atoms and the pristine BN layer, it is observed that Li atoms are strongly hybridized and donate their electrons to the doped substrate, which is responsible for the enhanced binding energy. Li adsorbed on the BNC layer can serve as a high-capacity hydrogen storage medium, without forming clusters, which can be recycled at room temperature. Eight polarized H(2) molecules are attached to two Li atoms with an optimal binding energy of 0.16-0.28 eV/H(2), which results from the electrostatic interaction of the polarized charge of hydrogen molecules with the electric field induced by positive Li atoms. This practical carbon-tuned BN-Li complex can work as a very high-capacity hydrogen storage medium with a gravimetric density of hydrogen of 12.2 wt%, which is much higher than the gravimetric goal of 5.5 wt % hydrogen set by the U.S. Department of Energy for 2015.
authors: CAS Key Lab for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics and National Center for Nanoscience and Technology, Chinese Academy of Sciences, Beijing, 100049, China.
authors: Qing-ming
authors: QM
authors: Deng
authors: Lina
authors: L
authors: Zhao
authors: You-hua
authors: YH
authors: Luo
authors: Meng
authors: M
authors: Zhang
authors: Li-xia
authors: LX
authors: Zhao
authors: Yuliang
authors: Y
authors: Zhao
mesh_terms: D000042:Absorption; D001896:Boron Compounds / Q000737:chemistry*; D004867:Equipment Design; D019544:Equipment Failure Analysis; D006859:Hydrogen / Q000302:isolation & purification*; D008094:Lithium / Q000737:chemistry*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013499:Surface Properties
chemical_list: D001896:Boron Compounds; D046911:Macromolecular Substances; D037742:Nanotubes, Carbon; C017282:boron nitride; D006859:Hydrogen; D008094:Lithium