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Sourav Ghosh Punarbasu Roy Naiwrit Karmodak Prof. Dr. Eluvathingal D. Jemmis Prof. Dr. Govindasamy Mugesh 《Angewandte Chemie (International ed. in English)》2018,57(17):4510-4515
Nanomaterials with enzyme‐like activity (nanozymes) attract significant interest owing to their applications in biomedical research. Particularly, redox nanozymes that exhibit glutathione peroxidase (GPx)‐like activity play important roles in cellular signaling by controlling the hydrogen peroxide (H2O2) level. Herein we report, for the first time, that the redox properties and GPx‐like activity of V2O5 nanozyme depends not only on the size and morphology, but also on the crystal facets exposed on the surface within the same crystal system of the nanomaterials. These results suggest that the surface of the nanomaterials can be engineered to fine‐tune their redox properties to act as “nanoisozymes” for specific biological applications. 相似文献
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Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative DFT Study
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Holes are inevitable in borospherenes. The surface topography of B40 and its π MOs isolobal to benzene allow for better η7‐, η6‐ and η3‐ exohedral complexation with transition metal fragments than it is possible with C60 and arenes. η7‐complexes of B40 is lower in energy than the η6‐complexes for metal fragments such as C5H5Mn, C4H4Fe, and C3H3Co that have relatively diffuse frontier orbitals. The fragment C6H6Cr prefers η6‐coordination. Near‐isodesmic equations based on density functional theory computations of the transition metal complexes of B40, C60 and C6H6 support these anticipations. Transition metal complexation increases the stability of B40. 相似文献
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Dr. Naiwrit Karmodak Prof. Jens K. Nørskov 《Angewandte Chemie (International ed. in English)》2023,62(47):e202311113
Efficient and inexpensive catalysts for the O2 reduction reaction (ORR) are needed for the advancement of renewable energy technologies. In this study, we designed a computational catalyst-screening method to identify single and di-atom metal dopants from first-row transition elements supported on defect-containing nitrogenated graphene surfaces for the ORR. Based on formation-energy calculations and micro-kinetic modelling of reaction pathways using intermediate binding free energies, we have identified four potentially interesting single-atom catalysts (SACs) and fifteen di-atom catalysts (DACs) with relatively high estimated catalytic activity at 0.8 V vs RHE. Among the best SACs, MnNC shows high stability in both acidic and alkaline media according to our model. For the DACs, we found four possible candidates, MnMn, FeFe, CoCo, and MnNi doped on quad-atom vacancy sites having considerable stability over a wide pH range. The remaining SACs and DACs with high activity are either less stable or show a stability region at an alkaline pH. 相似文献
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Inside Back Cover: Nanoisozymes: Crystal‐Facet‐Dependent Enzyme‐Mimetic Activity of V2O5 Nanomaterials (Angew. Chem. Int. Ed. 17/2018)
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