Data of physical and electrochemical characteristics of calendered NMC622 electrodes and lithium-ion cells at pilot-plant battery manufacturing.

The data reported here was prepared to study the effects of calendering process on NMC622 cathodes using a 3-3-2 full factorial design of experiments. The data set consists of 18 unique combinations of calender roll temperature (85 °C, 120 °C, or 145 °C), electrode porosity (30%, 35%, or 40%), and electrode mass loading (120 g/m² or 180 g/m²). The reported physical characteristics of the electrodes include thickness, coating weight, maximum tensile strength, and density.

Residue Mutations in [Fe-Fe]-hydrogenase Impedes O(2) Binding: A QM/MM Investigation.

[Fe-Fe]-hydrogenases are enzymes that reversibly catalyze the reaction of protons and electrons to molecular hydrogen, which occurs in anaerobic media. In living systems, [Fe-Fe]-hydrogenases are mostly used for H(2) production. The [Fe-Fe]-hydrogenase H-cluster is the active site, which contains two iron atoms.

Inactivation of [Fe-Fe]-Hydrogenase by O(2). Thermodynamics and Frontier Molecular Orbitals Analyses.

The oxidation of H-cluster in gas phase, and in aqueous enzyme phase, has been investigated by means of quantum mechanics (QM) and combined quantum mechanics-molecular mechanics (QM/MM). Several potential reaction pathways (in the above mentioned chemical environments) have been studied, wherein only the aqueous enzyme phase has been found to lead to an inhibited hydroxylated cluster. Specifically, the inhibitory process occurs at the distal iron (Fe(d)) of the catalytic H-cluster (which is also the atom involved in H(2) synthesis).