Figure 6: Statistical analysis of effectiveness of material classes for HF-scavenging.
From: High-throughput computational design of cathode coatings for Li-ion batteries
(a) Principal component analysis (PCA) for HF-scavenger coating attributes for the ∼5,200 thermodynamically stable oxides. The promising HF-scavengers listed in Fig. 5 are marked with a ‘+’ sign, and their approximate region in the plot is highlighted by a rectangular window. This highlighted window is magnified in b. In c, we compare the distribution of material classes among all stable O-bearing compounds to that of all promising HF-scavengers from b. O-bearing compounds are exclusively classified on the basis of the (poly)-anion forming elements they have in addition to oxygen; namely, P, Si, Cl, B, S, As, H, F, I, Br, N and C. For example, compounds labeled as O do not include those labeled as O–P, and similarly O–H–P or O–F–P are not subsets of the O–P category.
