title: Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study.
abstract: Li-Na ternary amidoborane, Na[Li(NH(2)BH(3))(2)], was recently synthesized by reacting LiH and NaH with NH(3)BH(3). This mixed-cation amidoborane shows improved dehydrogenation performance compared to that of single-cation amidoboranes, i.e., LiNH(2)BH(3) and NaNH(2)BH(3). In this paper, we synthesized the Li-Na ternary amidoborane by blending and re-crystallizing equivalent LiNH(2)BH(3) and NaNH(2)BH(3) in tetrahydrofuran (THF), and employed first-principles calculations and the special quasirandom structure (SQS) method to theoretically explore the likelihood for the existence of Li(1-x)Na(x)(NH(2)BH(3)) for various Li/Na ratios. The thermodynamic, electronic and phononic properties were investigated to understand the possible dehydrogenation mechanisms of Na[Li(NH(2)BH(3))(2)].
authors.affiliation: Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, PR China.
authors.forename: Wen
authors.initials: W
authors.lastname: Li
authors.forename: Ling
authors.initials: L
authors.lastname: Miao
authors.forename: Ralph H
authors.initials: RH
authors.lastname: Scheicher
authors.forename: Zhitao
authors.initials: Z
authors.lastname: Xiong
authors.forename: Guotao
authors.initials: G
authors.lastname: Wu
authors.forename: C Moysés
authors.initials: CM
authors.lastname: Araújo
authors.forename: Andreas
authors.initials: A
authors.lastname: Blomqvist
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
authors.forename: Yuanping
authors.initials: Y
authors.lastname: Feng
authors.forename: Ping
authors.initials: P
authors.lastname: Chen