where ETM, EPhos, and ETM-Phos are the total energies of the isolated TM atom, isolated Phos nanosheet, and the TMPhos nanosheet, respectively. Then, the more positive the Eb value, the more stable the TMPhos system is. Binding energies were further decomposed into physical contributions by the second-generation energy decomposition analysis based on absolutely localized molecular orbitals (ALMO-EDA) in the Q-Chem 5.2 program . In this scheme, the E b value of an A-B complex is decomposed into the sum of six physical terms as (Eq. 3):