First-principles study of structural, electronic and Li-ion diffusion properties of N-doped LiFePO4 (010) surface

Crystal habit analysis of LiFePO4 microparticles by AFM and first-principles calculations

“…6a). For a comparison, Xu et al 12 have found a 12.1 Å thick slab to be sufficient to obtain a converged surface energy of the (010) facet. The value obtained here for (0 1 0) is 0.67 J m −2 , which is in excellent agreement to 0.64 J m −2 reported by Wang et al 13 and 0.72 J m −2 computed by Fisher and Islam using classical force-fields.…”

“…Atomistic modeling has been extensively used to study the surface energies of LFP [8][9][10][11][12] and also to predict the equilibrium shapes of its crystals 8,13,14 in vacuum. More recent studies [15][16][17] also shed light on the interaction of selected LFP surfaces with atmospheric gases, such as oxygen and water vapor.…”

Unleash the Capacity Potential of LiFePO4 through Rocking‐Chair Coordination Chemistry

“…Similar observations on the reduction of the energy barrier of Li + transport to the (010) surface have been reported for LFP doped with N atoms (decreased from 0.64 to 0.36 eV) and S atoms (decreased from 0.64 vs 0.46 eV). [ 45,50 ] The Li + diffusion coefficient ( D Li ) can be calculated using the energy barrier as follows: D Li = a 2 υ exp(− E a / k B T ), [ 45,47 ] where a , υ, E a , k B , and T are the transport distance (3 Å), phonon frequency (10 13 Hz), energy barrier, Boltzmann constant, and temperature (298 K), respectively. [ 45,47 ] The calculated diffusion coefficients before and after DEA adsorption are listed in Table S6 in the Supporting Information.…”

Nitridation effect on lithium iron phosphate cathode for rechargeable batteries

“…In search of enhanced electronic and ionic conductivity of LFP cathodes, the benets of O 2À for N 3À substitution in polyoxoanionic electrode materials has been scarcely studied, mainly from a theoretical point of view. 29,[43][44][45] First-principle calculations showed that doping with nitrogen favours the Li de-/intercalation processes from/into LFP, as doping leads to lower Li-diffusion activation energies and improved Li-ion transport properties. 43,45 To the best of our knowledge, only two empirical LFP N-doping experiments were conducted to date, 29,46 where supercial nitrogen-for-oxygen substitution treatments are performed.…”

“…29,[43][44][45] First-principle calculations showed that doping with nitrogen favours the Li de-/intercalation processes from/into LFP, as doping leads to lower Li-diffusion activation energies and improved Li-ion transport properties. 43,45 To the best of our knowledge, only two empirical LFP N-doping experiments were conducted to date, 29,46 where supercial nitrogen-for-oxygen substitution treatments are performed. From the former studies, it is concluded that partial substitution of O 2À by N 3À in LFP olivine can promote the coexistence of Fe 2+ /Fe 3+ couple by increasing the electrical conductivity.…”