Unveiling the Neighboring Screening Effect and Strong p‐d Coupling in CO2 Reduction on Graphene‐Supported Metal‐Free and Iron Phthalocyanine DOI Creative Commons
Zikang Li, Ziqi Zhou, Mingzi Sun

и другие.

Advanced Energy and Sustainability Research, Год журнала: 2025, Номер unknown

Опубликована: Май 6, 2025

Phthalocyanine and its metal complex, with the support of graphene as single atomic catalysts (SACs), have gained significant attention in electroreduction applications. However, contributions from neighbor atoms reaction site CO 2 reduction (CO RR) are not clear due to complex pathways involved. To explore catalytic potential RR, a theoretical study on phthalocyanine (H Pc) iron (FePc) is conducted reveal detailed influences adsorbing sites, energy, electron behaviors C 1 pathway. The screening shielding effect arising strong p‐d coupling FeN binding observed 2nd nearest neighboring site, thus, suppressing effect. Meanwhile, two supported by fully investigated based thermodynamic factors interpreted. A higher RR activity facilitated electrostatic repulsions discovered both catalysts. This work establishes framework for SACs integrated catalysis uncovers trends activities performances.

Язык: Английский

Rare-earth lanthanum-nitrogen-carbon enhanced by abundant microspores for efficient oxygen reduction reaction DOI
Ji Huang,

Cunhuai Yu,

Jiawang Li

и другие.

Journal of Energy Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Nature-inspired diatomic Zn-Cu pairs trigger active two OH*-involved oxygen reduction reaction DOI
Wei Sang, Kun Liu, Tingting Wang

и другие.

Nano Energy, Год журнала: 2025, Номер unknown, С. 110861 - 110861

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Unraveling active ensembles consisting of clusters and single atoms for oxygen reduction: a synergy of machine learning and DFT calculations DOI
Xinyi Li,

Dongxu Jiao,

Jingxiang Zhao

и другие.

Inorganic Chemistry Frontiers, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Combining ML and DFT, we screened 1521 candidates to identify 24 active ORR catalysts. Key metal features correlate with η , enabling efficient optimization. Pt 3 Ni-CoNC, Ni-ZnNC, V-ZnNC, Mo-CoNC show high activity durability.

Язык: Английский

Процитировано

0
Unveiling the Neighboring Screening Effect and Strong p‐d Coupling in CO2 Reduction on Graphene‐Supported Metal‐Free and Iron Phthalocyanine DOI Creative Commons
Zikang Li, Ziqi Zhou, Mingzi Sun

и другие.

Advanced Energy and Sustainability Research, Год журнала: 2025, Номер unknown

Опубликована: Май 6, 2025

Phthalocyanine and its metal complex, with the support of graphene as single atomic catalysts (SACs), have gained significant attention in electroreduction applications. However, contributions from neighbor atoms reaction site CO 2 reduction (CO RR) are not clear due to complex pathways involved. To explore catalytic potential RR, a theoretical study on phthalocyanine (H Pc) iron (FePc) is conducted reveal detailed influences adsorbing sites, energy, electron behaviors C 1 pathway. The screening shielding effect arising strong p‐d coupling FeN binding observed 2nd nearest neighboring site, thus, suppressing effect. Meanwhile, two supported by fully investigated based thermodynamic factors interpreted. A higher RR activity facilitated electrostatic repulsions discovered both catalysts. This work establishes framework for SACs integrated catalysis uncovers trends activities performances.

Язык: Английский

Процитировано

0