Understanding the scaling relations of adsorption energies and activation energies greatly facilitates the computational catalyst design. To reduce the computational cost and guarantee efficiency, improved scaling relations were advocated in this study to rapidly acquire the energetics for transition metal surface reactions and further to rapidly and effectively map the activity of transition-metal catalysts. The overall catalytic activity for the surface reactions between C-, H- and O-containing species could be related to their adsorption energies using C, H and O binding energies as descriptors via improved scaling relations. The UBI-QEP (unity bond index-quadratic exponential potential) method, one of the scaling relations used to estimate the adsorption energies from descriptors, was significantly improved by taking into account the changes in the A–B bond indexes during adsorption and the molecular structure of adsorbed species using density functional theory (DFT) data as a benchmark. The improved UBI-QEP approach could satisfactorily predict the DFT (BEEF-vdW) and experimental adsorption energies. DFT calculations with the BEEF-vdW functional were also employed for establishing the BEP (Brønsted–Evans–Polanyi) relationships as scaling relations to correlate the reaction heats with activation energies for C–H, C–O, C–C, and O–H bond cleavages and recombination. The capability of the improved UBI-QEP+BEP approach was tested as a generic framework to map the activity trend for steam methane reforming (a probe reaction) through microkinetic modeling. The results demonstrated that our approach reduces the computational cost by six orders of magnitude while maintaining a reasonable degree of accuracy as compared to the DFT (BEEF-vdW) and experimental approaches.

TiO₂‐coating of LiNi_0.5‐xMn_1.5+xO₄ (LNMO) by atomic layer deposition (ALD) has been studied as a strategy to stabilize the cathode/electrolyte interface and mitigate transition metal (TM) ion dissolution. The TiO₂ coatings were found to be uniform, with thicknesses estimated to 0.2, 0.3, and 0.6 nm for the LNMO powders exposed to 5, 10, and 20 ALD cycles, respectively. While electrochemical characterization in half‐cells revealed little to no improvement in the capacity retention neither at 20 nor at 50 °C, improved capacity retention and coulombic efficiencies were demonstrated for the TiO₂‐coated LNMO in LNMO||graphite full‐cells at 20 °C. This improvement in cycling stability could partly be attributed to thinner cathode electrolyte interphase on the TiO₂‐coated samples. Additionally, energy‐dispersive X‐ray spectroscopy revealed a thinner solid electrolyte interphase on the graphite electrode cycled against TiO₂‐coated LNMO, indicating retardation of TM dissolution by the TiO₂‐coating.