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本数据集收录乙炔选择性加氢反应中各类反应物、中间体、瞬态物种及产物的最稳定能量，以及对应反应路径的能垒数据。此外，还包含最高占据分子轨道（Highest Occupied Molecular Orbital, HOMO）与最低未占据分子轨道（Lowest Unoccupied Molecular Orbital, LUMO）的轨道能量，以及二者间的能隙ΔEg。本数据集同时涵盖补充材料相关数据。