GC-DFT-Based Dynamic Product Distribution Reveals Enhanced CO2-to-Methanol Electrocatalysis Durability by Heterogeneous CoPc DOI
Zhiyuan Xu, Chao Ma, Beibei Tang

и другие.

The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер 16(1), С. 294 - 307

Опубликована: Дек. 26, 2024

Heterogeneous cobalt phthalocyanine has emerged as a promising molecular catalyst for electrochemical reduction of CO2 to methanol. Boosting both electrocatalytic durability and selectivity remains great challenge, which is more difficult with unknown regulation factors the HER side reaction. Herein, discover key balancing selectivity, well regulation, we carried out GC-DFT calculations, based on dynamic product distribution modeling was conducted visually present variation within applied voltage range. The strongly electron-donating NMe2-substituted CoPc found be an excellent candidate. reveals that balance regulate potential highest methanol Faradaic efficiency corresponding energy barrier selectivity-determining step hydrogenated CoPc. pivotal factor in stems from hindered H adsorption due ligand hydrogenation, arising decreased Co-to-H charge transfer. analysis provides intuitive theoretical guidance highly selective durable electroreduction.

Язык: Английский

Dynamic CO2 Adsorption Reconfiguration Directs Product Branching on Heterogeneous Dual-Atom Catalysts DOI
Tianyang Liu, Zeyu Yang, Zifan Wang

и другие.

ACS Catalysis, Год журнала: 2025, Номер unknown, С. 8479 - 8488

Опубликована: Май 6, 2025

Язык: Английский

Процитировано

0
Boosting Sulfate Radical Production via Concentrated-light-driven photo-thermal coupled Fenton-like Peroxymonosulfate Activation System DOI
Fang Zhang, Xinghua Li, Dan Wang

и другие.

Applied Catalysis B Environment and Energy, Год журнала: 2024, Номер 365, С. 124923 - 124923

Опубликована: Дек. 9, 2024

Язык: Английский

Процитировано

1
GC-DFT-Based Dynamic Product Distribution Reveals Enhanced CO2-to-Methanol Electrocatalysis Durability by Heterogeneous CoPc DOI
Zhiyuan Xu, Chao Ma, Beibei Tang

и другие.

The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер 16(1), С. 294 - 307

Опубликована: Дек. 26, 2024

Heterogeneous cobalt phthalocyanine has emerged as a promising molecular catalyst for electrochemical reduction of CO2 to methanol. Boosting both electrocatalytic durability and selectivity remains great challenge, which is more difficult with unknown regulation factors the HER side reaction. Herein, discover key balancing selectivity, well regulation, we carried out GC-DFT calculations, based on dynamic product distribution modeling was conducted visually present variation within applied voltage range. The strongly electron-donating NMe2-substituted CoPc found be an excellent candidate. reveals that balance regulate potential highest methanol Faradaic efficiency corresponding energy barrier selectivity-determining step hydrogenated CoPc. pivotal factor in stems from hindered H adsorption due ligand hydrogenation, arising decreased Co-to-H charge transfer. analysis provides intuitive theoretical guidance highly selective durable electroreduction.

Язык: Английский

Процитировано

0