2026-10-13T13:37:36Z https://www.scidb.cn/oai

10.57760/sciencedb.14315 2024-10-14T13:43:10Z

2024-10-14 Raw XPS data & DFT output doi:10.57760/sciencedb.14315 en 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. Formic acid; Single atom alloy catalyst; HR-XPS; DFT Wataru Osada Masahiro Hasegawa Yuichiro Shiozawa Kozo Mukai Shinya Yoshimoto Shunsuke Tanaka Mitsuaki Kawamura Taisuke Ozaki Jun Yoshinobu RESTRICTED dataset Science Data Bank