Exploring Forsterite Surface Catalysis in HCN Polymerization
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https://zenodo.org/record/14276126
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资源简介：
This dataset contains the structures related to the dimerization of HCN molecules to iminoacetonitrile, adsorbed on periodic models of the (120), (101) and (111) forsterite surfaces. The stationary points for the dimerization of HCN to methanimidoyl isocyanide in the gas-phase are also reported. All structures are optimized at the PBE-D*N level, as described in Bancone at el. 2025.
创建时间：
2024-12-22
