Machine-learning prediction of the d-band center for metals and bimetals

Abstract

The d-band center for metals has been widely used in order to understand activity trends in metal-surface-catalyzed reactions in terms of the linear Brønsted–Evans–Polanyi relation and Hammer–Nørskov d-band model. In this paper, the d-band centers for eleven metals (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au) and their pairwise bimetals for two different structures (1% metal doped- or overlayer-covered metal surfaces) are statistically predicted using machine learning methods from readily available values as descriptors for the target metals (such as the density and the enthalpy of fusion of each metal). The predictive accuracy of four regression methods with different numbers of descriptors and different test-set/training-set ratios are quantitatively evaluated using statistical cross validations. It is shown that the d-band centers are reasonably well predicted by the gradient boosting regression (GBR) method with only six descriptors, even when we predict 75% of the data from only 25% given for training (average root mean square error (RMSE) < 0.5 eV). This demonstrates a potential use of machine learning methods for predicting the activity trends of metal surfaces with a negligible CPU time compared to first-principles methods.