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• W2017662635 abstract "The possibility of using the active site, the [FeFe]H cluster, of the bacterial di-iron hydrogenases as a catalyst for hydrogen production from water by electro- or photocatalysis is of current scientific and technological interest. We present here a theoretical study of hydrogen production by a modified [FeFe]H cluster stably linked to a pyrite electrode immersed in acidified water. We employed state-of-the-art electronic-structure and first-principles molecular-dynamics methods. We found that a stable sulfur link of the cluster to the surface analogous to that linking the cluster to its enzyme environment cannot be made. However, we have discovered a modification of the cluster which does form a stable, tridentate link to the surface. The pyrite electrode readily produces hydrogen from acidified water when functionalized with the modified cluster, which remains stable throughout the hydrogen production cycle." @default.
• W2017662635 created "2016-06-24" @default.
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• W2017662635 date "2010-06-03" @default.
• W2017662635 modified "2023-09-23" @default.
• W2017662635 title "Simulation of Electrocatalytic Hydrogen Production by a Bioinspired Catalyst Anchored to a Pyrite Electrode" @default.
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• W2017662635 doi "https://doi.org/10.1021/ja910694p" @default.
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