Fig. 2
Interfacial and internal DOS calculated using DFT method. a Unit cell of interface model used for calculation, which consists Pd (100) slab of three atomic layers and a simplified HKUST-1 (s-HKUST-1) lattice. b Calculated total DOS for Pd@s-HKUST-1, Pd (100) slab and s-HKUST-1. Partial DOS of c Pd 4d, d Cu 3d and e O 2p. f The sum of the partial DOS of Cu 3d and O 2p. In c–f, the green dashed line is the states of the periodic Pd(100) slab without s-HKUST-1 covering, the violet solid lines indicate the states of the interfacial atoms, and the navy dashed lines indicate the states of the internal atoms of s-HKUST-1. The regions corresponding to the region A, B or C in Fig. 1d are also marked in circles and labelled as A, B or C
