A Bond-Energy-Integrated-Based Descriptor for High-Throughput Screening of Transition Metal Catalysts

Developing a theoretical descriptor for chemisorption is of great importance on exploiting highly efficient catalysts. As yet, there still lacks a universal descriptor to accurately differentiate the chemisorption on diverse transition metals (TMs). Herein, we propose a bond-energy-integrated-based descriptor, which involves the electronic structure and geometric environment of the TMs simultaneously and embodies the bonding and unbonding states of the adsorption site. As such, the descriptor can predict the chemisorption energy of H*, CO*,and COOH* adsorbents on various surfaces of diverse TMs (Ag, Au, Cu, Ni, Pd, Rh, Ir, and Pt) and avoid overwhelming burden for ab initio calculations. Particularly, the theoretical prediction is in good agreement with experimental results for CO2 reduction.