Structural and Electronic Properties of Transition-Metal Oxides Attached to a Single-Walled CNT as a Lithium-Ion Battery Electrode: A First-Principles Study.
Single-walled carbon nanotubes (SWCNTs) and metal oxides (MOs), such as manganese(IV) oxide (MnO2), cobalt(II, III) oxide (Co3O4), and nickel(II) oxide (NiO) hybrid structures, have received great attention because of their promising application in lithium-ion batteries (LIBs). As electrode materials for LIBs, the structure of SWCNT/MOs provides high power density, good electrical conductivity, and excellent cyclic stability. In this work, first-principles calculations were used to investigate the structural and electronic properties of MOs attached to (5, 5) SWCNT and Li-ion adsorption to SWCNT/metal oxide composites as electrode materials in LIBs. Emphasis was placed on the synergistic effects of the composite on the electrochemical performance of LIBs in terms of adsorption capabilities and charge transfer of Li-ions attached to (5, 5) SWCNT and metal oxides. Also, Li adsorption energy on SWCNTs and three different metal oxides (NiO, MnO2, and Co3O4) and the accompanying changes in the electronic properties, such as band structure, density of states and charge distribution as a function of Li adsorption were calculated. On the basis of the calculation results, the top C atom was found to be the most stable position for the NiO and MnO2attachment to SWCNT, while the Co3O4molecule, the Co2+, was found to be the most stable attachment on SWCNT. The obtained results show that the addition of MOs to the SWCNT electrode enables an increase in specific surface area and improves the electronic conductivity and charge transfer of an LIB.
Carbon Research Technology Research Group, Advanced Manufacturing Centre, Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka , Hang Tuah Jaya, 76100 Durian Tunggal, Melaka Malaysia.
Liew Weng
LW
Tack
Carbon Research Technology Research Group, Advanced Manufacturing Centre, Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka , Hang Tuah Jaya, 76100 Durian Tunggal, Melaka Malaysia.
Mohd Asyadi
http://orcid.org/0000-0001-8551-7559
MA
Azam
Carbon Research Technology Research Group, Advanced Manufacturing Centre, Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka , Hang Tuah Jaya, 76100 Durian Tunggal, Melaka Malaysia.
Raja Noor Amalina Raja
RN
Seman