Raw XPS data & DFT output

The raw XPS data, corresponding to Fig. 1(a), Fig. 2(a), Fig. 2(b), and Fig. 3(a), are involved in .csv files. A C 1s spectrum on a C6H12-adsorbed Cu(111) surface and Cu 3p spectra on clean Pd-Cu(111) surfaces are also uploaded, which were used as references for coverage estimation of HCOOH and Pd.The results of DFT calculations (including total energy, geometry, Mulliken charge population, and so on) are involved in .out files. The beginning part of those files are identical to corresponding input files.