Add to ORKGTiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and 2-MnO2 type TiO2 were investigated by density functional theory （DFT）. The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li＋ ions. Our calculated data indicate the calculated voltage of 2-MnO2 type TiO2 is higher than that of lepidocrocite type TiO2. The Li＋ ion migration energy barrier of lepidocroeite type YiO2 along the 1 0 0 direction （0.45 eV） is lower than that of along the 110 direction （0.57 eV）. The energy barriers of 2-MnO2 type TiO2 to move a Li＋ ion among the adjacent embedded sites （16c or 8a sites） is 0.68 eV
The intercalation of lithium into the polymorph of titania, TiO2-B, has been examined using firstpri...
TiO2(B) has potential as an anode material for Li-ion batteries. Although theoretical and experiment...
Density functional theory has been used to study lithium intercalation into TiO ...
TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing le...
Titanium dioxide has attracted considerable attention as a potential alternative anode material in l...
As a promising anode material, TiO2(B) has attracted much attention in recent years due to its high ...
As a promising anode material, TiO2(B) has attracted much attention in recent years due to its high ...
First principles periodic Hartree-Fock calculations are reported for the P4(2)/mnm (rutile), I4(1)/a...
First principles periodic Hartree-Fock calculations are reported for the P4(2)/mnm (rutile), I4(1)/a...
ABSTRACT: The lithium insertion behavior of nanoparticle (3-D) and nanosheet (2-D) architectures of ...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
The intercalation of lithium into the polymorph of titania, TiO2-B, has been examined using firstpri...
TiO2(B) has potential as an anode material for Li-ion batteries. Although theoretical and experiment...
Density functional theory has been used to study lithium intercalation into TiO ...
TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing le...
Titanium dioxide has attracted considerable attention as a potential alternative anode material in l...
As a promising anode material, TiO2(B) has attracted much attention in recent years due to its high ...
As a promising anode material, TiO2(B) has attracted much attention in recent years due to its high ...
First principles periodic Hartree-Fock calculations are reported for the P4(2)/mnm (rutile), I4(1)/a...
First principles periodic Hartree-Fock calculations are reported for the P4(2)/mnm (rutile), I4(1)/a...
ABSTRACT: The lithium insertion behavior of nanoparticle (3-D) and nanosheet (2-D) architectures of ...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
We use first-principles density functional theory (DFT) calculations combined with statistical mecha...
The intercalation of lithium into the polymorph of titania, TiO2-B, has been examined using firstpri...
TiO2(B) has potential as an anode material for Li-ion batteries. Although theoretical and experiment...
Density functional theory has been used to study lithium intercalation into TiO ...