Supporting Information
dataset
posted on 2025-03-27, 12:06 authored by Xugen Shi, Wei An, Yunyi Li, Yibo Wang, Enduo Dai, Mingming Liu, Ruixian Guo, Jinguo WangTabulated numeric data discussed in main text including calculated Gibbs free energy (G = E + ZPE - TS), binding energy, aggregation energy, magnetic moment, band gap, Fermi level, work function, adsorption free energy, charge transfer, selectivity, and sensitivity; Projected 2D slice of ELF, energy profile in AIMD simulations, and adsorption configurations; Additional computational details.
