Effects on Ti and F co-doped NaBH: A first-principle calculations

• 作 者: JiaLi;ChuanLiu;ShipingHuang;
• 机 构: Division of Molecule and Materials Simulation,State Key Laboratory of Organic-Inorganic Composites,B
• 出 处: 第五届世界氢能技术大会(WHTC2013)
• 发表日期: 2013年期

　　We have designed to investigate the effects of the co-doped Ti and F doping on NaBH4.The results show that the substitution of Ti with Na atom is favorable,while the F atom is easier to replace the H atom in the [BH4] structure far from Ti atom as shown in Fig.