Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in Ni<sup>II</sup> Porphyrin Hydrides Using DFT Method

Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in Ni<sup>II</sup> Porphyrin Hydrides Using DFT Method

Substituents at the <i>meso-</i>site of metalloporphyrins profoundly influence the hydrogen evolution reaction (HER) mechanism. This study employs density functional theory (DFT) to computationally analyze Ni<sup>II</sup>-porphyrin and its hydrides derived from tetrakis(penta...

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Bibliographic Details
Main Authors: Xiaodong Li, Ailing Feng, Yanqing Zu, Peitao Liu
Format: Article
Language:English
Published: MDPI AG 2024-02-01
Series:Molecules
Subjects:
metalloporphyrin hydrides
mechanism
steric hindrance
homolysis and heterolysis
DFT
effective volume
Online Access:https://www.mdpi.com/1420-3049/29/5/986

Internet

https://www.mdpi.com/1420-3049/29/5/986

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