DFT Study of the Mechanism of Selective Hydrogenation of Acetylene by Rhodium Single-Atom Catalyst Supported on HY Zeolite.

• Tác giả: F Ahu Akin, Deniz Akgül, Abdurrahman C Atesin, Tülay A Ateşin, Viktorya Aviyente, Roberto Escobar, Jessica Meza, Alper Uzun, Melisa Su Yordanlı, Yuxin Zhao
• Ngôn ngữ: eng
• Ký hiệu phân loại: 156.2 Comparative psychology of sensory perception, movement, emotions,
• Thông tin xuất bản: Germany : Chemphyschem : a European journal of chemical physics and physical chemistry , 2025
• Bộ sưu tập: NCBI
• ID: 192743

Tóm tắt

The selectivity of acetylene hydrogenation by the Rh single-atom catalyst (SAC) supported on HY zeolite was investigated using density functional theory (DFT) and a 5/83T quantum mechanics/molecular mechanics (QM/MM) embedded cluster model. The calculated activation barrier (ΔG