Metal–Ligand Cooperative Proton Transfer/Electron Transfer and Acid-Assisted Protonation Mechanism for Mo-Catalyzed Reduction of Proton and Carbon Dioxide

Density functional theory (DFT) study of Mo-catalyzed photoreduction of H<sup>+</sup> and CO<sub>2</sub> reveals a metal–ligand cooperative proton transfer/electron transfer (PT/ET) process and an intermolecular acid-assisted protonation mechanism. The key metal–hydride compl...

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Autor principal:	Zhiyun Hu (17379685) (author)
Otros Autores:	Shichao Xing (22679908) (author), Qilong Li (5477081) (author), Xiuli Yan (4257142) (author)
Publicado:	2025
Materias:	Biophysics Biochemistry Microbiology Molecular Biology Immunology Cancer Infectious Diseases Computational Biology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified sup >+</ sup provides valuable information assisted protonation mechanism sup >< b 13 </ b mol could explain gibbs energy barrier intermolecular protonation rather 4 </ b initial catalyst mo generated via two h </ b 2 </ sub intramolecular protonation mol higher barrier difference 4 kcal intermolecular acid transferring electrons indispensable role favored product determining step crucial role catalyzed reduction catalyzed photoreduction carbonate molecule c – 7 kcal 1 kcal 0 kcal
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Metal–Ligand Cooperative Proton Transfer/Electron Transfer and Acid-Assisted Protonation Mechanism for Mo-Catalyzed Reduction of Proton and Carbon Dioxide

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