CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts

By Yafei Li, Zhen Zhou, Guangtao Yu, Wei Chen, Zhongfang Chen. 2010

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Transition metal adatoms on graphene: A systematic density functional study (2015, background): “considerable interest in the fields of molecular sensing [14-16], hydrogen storage [17-19], transistors [20], catalysis [21-23], metal nanowire synthesis [24], and nanoelectronics [25].”
Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments (2018, methodology): “45 eV in the same C-end configuration[38, 71]; note that these comparisons are on the basis of DFT calculations with the PW91 and PBE functionals without dispersion corrections, explaining the low differences in stability.”
Single-Atom Catalysts: From Design to Application (2019, methodology): “However, based on first-principles calculations, transition metal SACs embedded on graphene have been theoretically predicted as highly efficient catalysts for reactions such as CO oxidation, oxygen reduction and epoxidation of ethylene and propene, and include Au [169–172], Fe [173, 174], Cu [175] ”