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. 2024 Jun 15;15:5128. doi: 10.1038/s41467-024-49472-x

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© The Author(s) 2024

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — a CO₂ selectivity as a function of CO conversion. b Effect of Mn on the WGS reaction. c Typical nanoreactor trajectory on the ε-Fe₂C (001) surface: the simulation began with a collection of CO and H₂ above the surface (Fe: brown; C: gray; O: red; Mn: purple; H: white). The key surface species are circled to indicate the observed reactivity. d Typical nanoreactor trajectory on the MnO/ε-Fe₂C (001) surface. e The reaction network extracted from ab initio nanoreactor simulations. f The potential energy surface of H₂O dissociation, OH dissociation, CO + O and CO + OH.