Overall Water Splitting on The NiS/NiS2 Heterostructures Featuring Self-Equilibrium Orbital Occupancy,Advanced Energy Materials

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Overall Water Splitting on The NiS/NiS2 Heterostructures Featuring Self-Equilibrium Orbital Occupancy
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2023-07-04 , DOI: 10.1002/aenm.202300978
Wenli Xu ₁ , Rong Zhao ₁ , Qiqi Li ₁ , Bing Sun ₁ , Jing Wu ₂ , Wenda Zhong ₂ , Yinhong Gao ₁ , Xu Nan ₁ , Qiang Huang ₁ , Yao Yang ₁ , Xuanke Li ₁ , Nianjun Yang ₃ , Qin Zhang ₁

Affiliation

Efficient electrochemical overall water splitting requires bi-functional catalysts that work for both hydrogen and oxygen evolution reactions (HER/OER). A heterostructure is thus proposed to maintain its optimal interactions with H/O-containing intermediates. A so-called “orbital occupancy self-equilibrium” strategy is employed theoretically and experimentally to design such bi-functional catalysts, namely the incorporation of the V species into a NiS/NiS₂ heterostructure. Owing to the variable valences of both Ni and V species, the electrons are controllably reoriented over the interfacial V─S─Ni bond. The as-generated dynamic and self-equilibrium of the electron environment modify an optimal adsorption harmony toward various H/O-containing intermediates on this heterointerface, enhancing intrinsic activity and reaction kinetics for the HER, the OER, and overall water splitting. This V-NiS/NiS₂ catalyst exhibits an overpotential of only 94 and 220 mV at a current density of 10 mV cm^–2 for the HER and the OER, respectively. This proposed strategy is expected to be workable for other catalysts with variable metal valences and provide insights for an agile interfacial electron allocation on heterostructure catalysts.

中文翻译：

具有自平衡轨道占据的 NiS/NiS2 异质结构的总体水分解

高效的电化学整体水分解需要同时适用于析氢反应和析氧反应 (HER/OER) 的双功能催化剂。因此提出异质结构来维持其与含H/O中间体的最佳相互作用。在理论上和实验上采用所谓的“轨道占据自平衡”策略来设计这种双功能催化剂，即将 V 物质并入 NiS/NiS ₂异质结构。由于 Ni 和 V 物质的价态不同，电子在界面 V─S─Ni 键上可控地重新定向。电子环境的动态和自平衡改变了该异质界面上各种含 H/O 中间体的最佳吸附和谐，增强了 HER、OER 和整体水分解的内在活性和反应动力学。这种V-NiS/NiS ₂催化剂在10 mV cm ^–2的电流密度下对于HER和OER的过电势分别仅为94和220 mV。该策略预计适用于具有可变金属价的其他催化剂，并为异质结构催化剂上灵活的界面电子分配提供见解。

更新日期：2023-07-04

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