03-wiley-early-stop

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Sections

Body (1323 chars)
1 . Introduction (3039 chars)
2 . Results (960 chars)
2.1 . XANES (2753 chars)
2.2 . EXAFS (6400 chars)

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p1 metadata coverage=0.0: Dr. J. Rana, Dr. G. Schumacher, Dr. I. Zizak, Prof. J. Banhart Helmholtz-Zentrum Berlin für Materialien und Energie Hahn-Meitner-Platz 1 , 14109 , Berlin , Germany E-mail: jatinkumar.rana@helmholtz-berlin.de ; banhart@helmholtz-berlin.de Dr. M. Stan, R. Kloeps
p5 back_matter coverage=0.214: Supporting Information) with a good agreement with the data as shown in Figure 9 a. Similarly, the EXAFS data of the cycled- discharged sample were explained by a Li 2 MnO 3 structure
p6 metadata coverage=0.056: disorder. As shown in Figure 11 a, the pristine sample exhibits the smallest, while the charged sample exhibits the largest dis- order for all shells during the ﬁ rst cycle. The structural disorder for the discharged sample is intermediate and in fact, appears
p6 metadata coverage=0.057: 1s → 3d transitions are forbidden by dipole rules in centrosym- metric conﬁ gurations such as in regular octahedral symmetry. However, with increasing distortion from ideal octahedral sym- metry, the probability of a transition to d-orbitals increases. For tet
p6 scientific_body coverage=0.093: (Figure 9 b). A ﬁ t constraining S2 0 to 0.76 and O N-N to 4.3, reﬁ ned X eff to 0.61(5) (Table S6 in the Supporting Information). A comparison between the metal-ligand bond lengths of var- ious Li 2 MnO 3 samples is shown in Figure 10 . The average Mn-O bond
p7 scientific_body coverage=0.082: atoms in the second shell (see Table S2 in the Supporting Information). Thus, the ratio of the amplitudes of the ﬁ rst two Fourier transform peaks, i.e., the Mn−O Mn−Mn ratio, being >1 is the EXAFS signature reﬂ ecting the atomic arrangements of the Li 2 MnO 3
p7 scientific_body coverage=0.048: Mn atoms, but is also a disordered form of Li 2 MnO 3 . [ 14 ] Also, an increase in the F 2 parameter for each coordination shell of the charged sample (Figure 11 a) conﬁ rms the disorder introduced into the material by Li extraction. Consistent observation ha
p7 scientific_body coverage=0.082: “ ’’ (1) However, ﬁ tting the EXAFS data of the charged sample reﬁ ned O N-N to 5.6(8) (Table S3 in the Supporting Informa- tion), which is high considering the fact that oxygen is released from the material during activation. Nevertheless, changes in the char
p7 scientific_body coverage=0.039: The metal-ligand bond length determines the extent to which orbital intermixing takes place. As a result of this inter- mixing, the repulsive forces between the electrons increase the energies of these orbitals. Thus, metal d-orbitals split into t 2g and e g o
p7 scientific_body coverage=0.071: Mn−Mn ratio remains >1 for the charged sample (Figure 7 a), which suggests that the material retains its original Li 2 MnO 3 -like character even upon Li extraction. Thus, Li extraction does not completely destroy the ordering of Li and Mn within the [Li 1/3 M
p8 scientific_body coverage=0.076: due to the presence of protons in the interslab region and strong O-H-O bonding. [ 14,25 ] For comparison, O3-type and P3-type structures are shown in Figure 12 . The ordered atomic arrangements of O3 structure in the pristine state produced well-deﬁ ned Fouri
p8 scientific_body coverage=0.044: Li is re-inserted into the material. This could have happened by exchanging already present H + in the structure with Li + . [ 14 ] Discharge could then involve the reduction of partially oxidized oxygen anions of active material, [ 43,46–48 ] and possibly tha
p8 scientific_body coverage=0.11: Several reports have claimed that Li re-insertion into layered MnO 2 gives rise to the formation of LiMnO 2 with a concurrent reduction of Mn 4+ to Mn 3+ . [ 6,25 ] According to these reports, the local structure of the discharged sample should be identical to
p9 scientific_body coverage=0.239: The resultant structure upon discharge is similar to that of the parent Li 2 MnO 3 , except that it contains less Li and O. The driving force for such structural reversion is believed to be the relaxation of strained oxygen layers by displacing H + in the inte
p9 scientific_body coverage=0.176: It has been claimed that prolonged cycling of Li 2 MnO 3 gives rise to the formation of LiMn 2 O 4 -type spinel phase. [ 14 ] This claim is supported by qualitative similarities between the elec- trochemical proﬁ les of cycled Li 2 MnO 3 and LiMn 2 O 4 [ 14 ]
p9 scientific_body coverage=0.083: and to those of the cycled-discharged sample is by a Li 2 MnO 3 structure. These ﬁ t results suggest that the fraction of elec- trochemically active material is reduced to ≈60–70% up to the 33 rd cycle, which is consistent with the reported structural deg- rad
p9 scientific_body coverage=0.059: Mn−Mn ratios. Based on this criterion, the local structure of the cycled samples (Figure 9 ) is more similar to their counterparts during the ﬁ rst cycle (Figure 7 ) than to LiMn 2 O 4 . While the forma- tion of the domains of LiMn 2 O 4 -type spinel phase upo
p9 scientific_body coverage=0.019: Subsequent discharge could involve the reduction of partially oxidized oxygen anions along with electrolyte species and Li re- insertion could occur by displacing already present protons in the material with a concurrent change in the oxygen stacking sequence
p10 scientific_body coverage=0.087: subsequent cycle could lead to the loss of crystallinity of the material and consequently to the loss of its intercalation ability during cycling. The observed cleavage in Li 2 MnO 3 particles along the (001) plane [ 35 ] can be explained in terms of shearing
p10 scientific_body coverage=0.264: Both XANES and EXAFS provide complementary informa- tion that helps to understand structural changes in Li 2 MnO 3 . The total charge capacity during activation can be attributed to the oxidation of oxygen anions and that of the electrolyte. The concurrent rem
p10 back_matter coverage=0.013: Li 2 MnO 3 was synthesized by a modiﬁ ed Pechini method from acetate precursors. [ 49 ] The precursor powders, Mn(OCOCH 3 ) 2 •4H 2 O and Li(OCOCH 3 )•H 2 O were dissolved in an aqueous mixture of ethylene glycol and citric acid (molar ratio 4:1). The mole rat
p10 scientific_body coverage=0.0: (5) The proposed Li + -H + exchange during each subsequent charge and discharge could involve a structural ﬂ ip-over between O3-type ( C2 / m ) and P3-type ( R 3 m ) by repeated shearing of oxygen layers. This could deteriorate crystallinity of the material an
p11 metadata coverage=0.0: using the code FEFF8.2. [ 52 ] The model function was least-square ﬁ tted to the data using the software ARTEMIS of the package IFEFFIT which uses the algorithm FEFFIT. [ 51 ] The ﬁ tting parameters involved a single amplitude reduction factor (S2 0 ) and an o