Data from: BNPd Single-atom Catalysts for Selective Hydrogenation of Acetylene to Ethylene: A DFT Study

This file contains data of the most stable energy of the various reactants, intermediates, transient states and products of the acetylene selective hydrogenation, and the energy barriers of corresponding reaction path. Moreover, it contains the orbital energies on the HOMO and LUMO, the △Eg between HOMO and LUMO. It also contains the data for Supplementary material