Ab-initio investigation on bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion battery
摘要
The theoretical analysis provided by first-principles calculation based on density functional theory(DFT) were carried out to investigate the performance of both bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion batteries. The differences of voltage and diffusion barrier of Li ions with bulk and single-layer V_2O_5 are minimal. Na and K ions moving on single-layer V_2O_5 have a rather lower diffusion barrier(0.35 eV) than that in bulk V_2O_5(1.16 eV) without a great voltage loss. However, the performance of single-layer V_2O_5 as multivalent metal ion battery cathode material is not ideal enough. Hence, for large ionic size alkali metal ion batteries the single-layer V_2O_5 is an attractive cathode material.
The theoretical analysis provided by first-principles calculation based on density functional theory(DFT) were carried out to investigate the performance of both bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion batteries.The differences of voltage and diffusion barrier of Li ions with bulk and single-layer V_2O_5 are minimal.Na and K ions moving on single-layer V_2O_5 have a rather lower diffusion barrier(0.35 eV) than that in bulk V_2O_5(1.16 eV) without a great voltage loss.However, the performance of single-layer V_2O_5 as multivalent metal ion battery cathode material is not ideal enough.Hence, for large ionic size alkali metal ion batteries the single-layer V_2O_5 is an attractive cathode material.
引文