Computational dataset for catalytic conversion of C1 molecules based on iron-based catalysts
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资源简介：
The dataset focuses on the (001), (111), and (510) crystal planes of Fe5C2, covering three fundamental reaction types: adsorption, dissociation, and formation of C1 molecules on the catalyst surface. Structural and energetic parameters are obtained based on density functional theory.
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Science Data Bank创建时间：
2025-12-30
