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Abstract Polycrystalline nickel ferrite (NiFe 2 O 4) thin films were fabricated by pulsed laser deposition (PLD) and coated with nanometer layer of lithium phosphorus oxynitride (LiPON) by radio frequency magnetron sputtering (RF sputtering). Physical characterizations demonstrated that NiFe 2 O 4 thin films were not destroyed by LiPON coating with 50 nm thickness. Discharge capacity of LiPON coated NiFe 2 O 4 thin film after 50 cycles at 5 μA cm−2 was 849 mAh g−1, much higher than the counterpart value of pristine NiFe 2 O 4 thin film (449 mAh g−1), while rate capability was also greatly enhanced. Ex situ TEM investigation confirmed the two-steps reaction mechanism between NiFe 2 O 4 and Li, which includes an irreversible decomposition reaction of NiFe 2 O 4 in the first discharge process and reversible reactions between NiO, Fe 2 O 3 and their nanosized metal particles afterward. The significant improvement on the electrochemical performance was ascribed to the amorphous LiPON layer on the surface, which suppressed the volume expansion of electrode, the formation of delaminated particles and generation of cracks on electrode surface, as proved by ex situ SEM and AFM results. The LiPON coating is an effective approach to enhance the electrochemical performance of conversion materials for lithium ion batteries. Highlights • Pristine and LiPON coated NiFe 2 O 4 thin films were fabricated. • LiPON coating benefits the electrochemical performance of NiFe 2 O 4 thin film. • Conversion mechanism was confirmed by ex situ TEM technique for the first time. • Ex situ SEM and AFM results explained the effect of LiPON coating. [ABSTRACT FROM AUTHOR]

Li 3 P-VP nanocomposite has been formed by a homemade pulsed laser deposition route and its electrochemical characteristic with lithium is reported for the first time. It displays high lithium storage capability as electrode material for secondary lithium ion batteries. The Li 3 P-VP nanocomposite exhibits high specific discharge capacity of 1040.4 mAh g−1 between 0.01 and 4.0 V and the specific capacity can still maintain 95% after 50 cycles. Ex situ transmission electron microscopy reveals that VP 2 is generated from Li 3 P and VP after the first charging process to 4.0 V, while Li 3 P and V are found to be the final discharge products. In the recharging process, VP and VP 2 are formed as the delithiated products. Unlabelled Image • Li 3 P-VP nanocomposite thin film was fabricated by PLD. • High capacity of 1040.4 mAh g−1 was achieved and 95% was kept after 50 cycles. • VP 2 was generated from Li 3 P and VP after the first charging process to 4.0 V. • Reversible conversion mechanism to V and Li 3 P was suggested for VP-VP 2. [ABSTRACT FROM AUTHOR]

Using first-principles calculations, we have systematically investigated the adsorption and diffusion behavior of Li in MoO 3 bulk, on MoO 3 (010) surface and in MoO 3 /graphene composite. Our results indicate that, in case of MoO 3 bulk, Li diffusion barriers in the interlayer and intralayer spaces are 0.55 eV and 0.58 eV respectively, which are too high to warrant fast Lithium-ion charge/discharge processes. While on MoO 3 (010) surface, Li exhibits a diffusion barrier as low as 0.07 eV which guarantees an extremely fast Li diffusion rate during charge/discharge cycling. However, in MoO 3 /graphene monolayer, Li diffusion barrier is at the same level as that on MoO 3 (010) surface, which also ensures a very rapid Li charge/discharge rate. The rapid Li charge/discharge rate in this system originates from the removal of the upper dangling O1 atoms which hinder the Li diffusion on the lower MoO 3 layer. Besides this, due to the interaction between Li and graphene, the Li average binding energy increases to 0.14 eV compared to its value on MoO 3 (010) surface which contributes to a higher voltage. Additionally, the increased ratio of surface area provides more space for Li storage and the capacity of MoO 3 /graphene composite increases up to 279.2 mAhg −1 . The last but not the least, due to the high conductivity of graphene, the conductivity of MoO 3 /graphene composite enhances greatly which is beneficial for electrode materials. In the light of present results, MoO 3 /graphene composite exhibits higher voltage, good conductivity, large Li capacity and very rapid Li charge/discharge rate, which prove it as a promising cathode material for high-performance lithium-ion batteries (LIBs). [ABSTRACT FROM AUTHOR]