Catalytic Ammonia Synthesis Over Metal-Free Silicon Disubstituted Cyclo[18]carbon: A Density Functional Theory Study
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In this work, we investigated silicon disubstituted cyclo[18]carbon as a metal-free catalyst for nitrogen activation and ammonia synthesis using density functional theory at the ωB97XD/def2-TZVPP level. A systematic comparison of the structural features of pr... ...
