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Li\u2010CO\n                    <jats:sub>2<\/jats:sub>\n                    batteries are promising by utilizing the Martian atmosphere (\u223c95% CO\n                    <jats:sub>2<\/jats:sub>\n                    ) as active materials. Fe\u2010S minerals, abundant on Mars, offer a viable candidate for cathode catalysts, yet their structural diversity necessitates a rational selection criterion. Here, we propose crystal void fraction as a governing descriptor correlating with affinity toward critical oxygen\u2010containing species, Li\n                    <jats:sub>2<\/jats:sub>\n                    CO\n                    <jats:sub>3<\/jats:sub>\n                    and singlet oxygen (\n                    <jats:sup>1<\/jats:sup>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    ). Higher void fraction with decreased Fe\u2010S\n                    <jats:sub>6<\/jats:sub>\n                    octahedra packing density upshifts the d\u2010band center and brings the z\u2010containing orbitals closer to the Fermi level. Given the pronounced O\u20102p\n                    <jats:sub>z<\/jats:sub>\n                    character of Li\n                    <jats:sub>2<\/jats:sub>\n                    CO\n                    <jats:sub>3<\/jats:sub>\n                    band\u2010edge states and the \u03c0* orbital of\n                    <jats:sup>1<\/jats:sup>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    frontier orbital, symmetry matching along surface orbitals with z\u2010directional components strengthens orbital coupling, correlating higher crystal void fractions with increased affinity for oxygen\u2010containing species. Crucially, this affinity exhibits a dual role. High void fraction promotes Li\n                    <jats:sub>2<\/jats:sub>\n                    CO\n                    <jats:sub>3<\/jats:sub>\n                    decomposition but\n                    <jats:sup>1<\/jats:sup>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    \u2010induced catalyst degradation, while low void fraction exhibits the opposite tendency. Marcasite with moderate void fraction achieves an optimal balance, achieving 88% energy efficiency and 1000\u00a0h cycle life. This work establishes crystal void fraction as a predictive metric for screening suitable catalysts for achieving activity\u2010stability trade\u2010off, and provides a promising landscape for in\u2010situ resource utilization on Mars.\n                  <\/jats:p>","DOI":"10.1002\/anie.6292528","type":"journal-article","created":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T13:09:08Z","timestamp":1786108148000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Crystal Void Fraction\u2010Engineered Fe\u2010S Catalysts for Self\u2010Sustaining Li\u2010CO\n                    <sub>2<\/sub>\n                    Mars Batteries"],"prefix":"10.1002","volume":"65","author":[{"given":"Tianchen","family":"Wei","sequence":"first","affiliation":[{"name":"Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China  Hefei China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leyi","family":"Su","sequence":"additional","affiliation":[{"name":"Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China  Hefei China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Liang","family":"Wu","sequence":"additional","affiliation":[{"name":"Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China  Hefei China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuchun","family":"Liu","sequence":"additional","affiliation":[{"name":"Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China  Hefei China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuxin","family":"Xiao","sequence":"additional","affiliation":[{"name":"Hefei National Research Center for Physical Sciences at the 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