Acetylene Semi-Hydrogenation on Intermetallic NiIn Catalysts: Ni Ensemble and Acetylene Coverage Effects from a Theoretical Analysis
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https://zenodo.org/record/7884480
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资源简介：
The dataset contains:
Structures of C2H2 hydrogenation and oligomerization reaction intermediates and products of low coverage model of Ni (111), Ni3In (111), NiIn (001), and Ni2In3 (110): C2H2, C2H3, C2H4, C2H5, C2H6, C4H5, C4H6, H.
Structures of high coverage model of Ni (111), Ni3In (111), NiIn (001), and Ni2In3 (110). Including C2H2 and hydrogen co-adsorption structures of NiIn.
Microkintic model input values of reaction constants for low coverage simulations of hydrogenation and oligomerization reactions.
Microkintic model input values of reaction constants for high coverage simulations of hydrogenation and oligomerization reactions.
创建时间：
2023-05-17
