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Y(btc) (btc = 1,3,5-benzenetricarboxylate) is a metal-organic framework that exhibits significant adsorption of industrially-relevant gases such as H2, CH4, and O2. Previous studies have noted a surprising lack of close interactions between the adsorbed guest molecules and Y, despite the apparent availability of a "bare-metal" binding site. We have extended our previous work in a detailed investigation of the adsorption behaviours of CO2, CD4, and O2 in Y(btc) over a range of concentrations using in situ neutron powder diffraction methods. The O-Y-O bond angles enclosing the bare-metal site are found to change considerably depending on the type and quantity of guest molecules present. Multiple binding sites are found for each guest species, and the largest changes in O-Y-O angles are accompanied by changes in the filling sequences of the binding sites, pointing to an important interplay between guest-induced framework distortions and binding site accessibility. These results suggest the potential for coordinatively flexible rare-earth metal centres to promote guest-selective binding in metal-organic frameworks. [ABSTRACT FROM AUTHOR]

The reaction evolution and kinetics of the LiFePO 4 positive electrode material is dependent on the synthesis method and cycling conditions. In operando neutron powder diffraction is used investigate the structure-electrochemistry relationship of the electrode materials in a Valence Technology Inc. 18650 Energy cell (IFR18650EC) containing a graphite negative electrode and a Mg-doped LiFePO 4 (Li(MgFe)PO 4 ) positive electrode. Two cells were studied at ambient (298 K) and elevated (323 K) temperature, and higher temperatures were found to improve reaction kinetics and hence capacity. Rietveld refinement of structural models against the diffraction data revealed information about the nucleation of the lithiated and delithiated phases in the Li(MgFe)PO 4 positive electrode material as a function of each cell's state of charge. Polarisation was indicated by a shift in the potential at which the lithiated and delithiated (MgFe)PO 4 phases nucleate during cycling, the extent of which was found to be linearly proportional to the applied current. This work provides new evidence for polarisation of the positive electrode material in a Li-ion battery system. [ABSTRACT FROM AUTHOR]

Commercial 18650 lithium ion cells containing a blended positive electrode of layered LiNi 0.5 Mn 0.3 Co 0.2 O 2 and spinel Li 1.1 Mn 1.9 O 4 alongside a graphite negative electrode were stored at various depth-of-discharge (DoD) at 60 °C for 1, 2, 4, and 6 months. After storage, the cells were cycled at C/25 at 25 °C between 2.75 and 4.2 V for capacity determination and incremental capacity analysis (ICA). In addition to ICA analysis, the mechanism for capacity fade was investigated by combining the results of neutron powder diffraction under in-situ and operando conditions, in conjunction with post-mortem studies of the electrodes using synchrotron X-ray powder diffraction and inductively-coupled plasma optical emission spectroscopy. Among the cells, those stored at 25% DoD suffered the highest capacity fade due to their higher losses of active Li, NMC, and LMO than cells stored at other DoD. The cells stored at 0% DoD shows second high capacity fade because they exhibit the highest of active LMO and graphite anode among the stored cells and higher losses of active Li and NMC than cells stored at 50% DoD. [ABSTRACT FROM AUTHOR]

Abstract: In-situ neutron powder diffraction was employed to investigate the structural evolution of the electrode materials in a commercial lithium-ion battery used for electric buses in Taiwan. The battery, containing a vanadium-added LiFePO4 cathode, does not exhibit a delayed phase transition between LiFePO4 (triphylite) and FePO4 (heterosite) suggesting that the delayed phase transition can be suppressed through the use of vanadium-added LiFePO4 cathodes, which also enhances the capacity and prolongs the cycle life of these batteries. Furthermore, we characterize the readily reversible structural change of the anode (Li x C6 where 0 < x ≦ 1) and correlate this to battery voltage. [Copyright &y& Elsevier]