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21. Conductive catalysis by subsurface transition metals.

Author

Deng, Xin, Zheng, Caiyan, Li, Yangsheng, Zhou, Zeyu, Wang, Jiamin, Ran, Yihua, Hu, Zhenpeng, Yang, Fan, and Li, Landong

Subjects
TRANSITION metals, METALLIC bonds, CATALYSIS, MAGNETISM, ELECTRONIC structure
Abstract

The nature of catalysis has been hotly pursued for over a century, and current research is focused on understanding active centers and their electronic structures. Herein, the concept of conductive catalysis is proposed and verified by theoretical simulations and experimental observations. Metallic systems containing buried catalytically active transitional metals and exposed catalytically inert main group metals are constructed, and the electronic interaction between them via metallic bonding is disclosed. Through the electronic interaction, the catalytic properties of subsurface transitional metals (Pd or Rh) can be transferred to outermost main group metals (Al or Mg) for several important transformations like semi-hydrogenation, Suzuki-coupling and hydroformylation. The catalytic force is conductive, in analogy with the magnetic force and electrostatic force. The traditional definition of active centers is challenged by the concept of conductive catalysis and the electronic nature of catalysis is more easily understood. It might provide new opportunities for shielding traditional active centers against poisoning or leaching and allow for precise regulation of their catalytic properties by the conductive layer. [ABSTRACT FROM AUTHOR]

Published
2024
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32. Strain Modulation of Electronic Properties in Monolayer SnP 2 S 6 and GeP 2 S 6.

Author

Zhou, Junlei, Gu, Yuzhou, Xie, Yue-E, Qiao, Fen, Yuan, Jiaren, He, Jingjing, Wang, Sake, Li, Yangsheng, and Zhou, Yangbo

Subjects
MONOMOLECULAR films, ELECTRONIC modulation, CONDUCTION bands, VALENCE bands, OPTOELECTRONIC devices, POLAR effects (Chemistry)
Abstract

In recent years, two-dimensional (2D) materials have attracted significant attention due to their distinctive properties, including exceptional mechanical flexibility and tunable electronic properties. Via the first-principles calculation, we investigate the effect of strain on the electronic properties of monolayer SnP2S6 and GeP2S6. We find that monolayer SnP2S6 is an indirect bandgap semiconductor, while monolayer GeP2S6 is a direct bandgap semiconductor. Notably, under uniform biaxial strains, SnP2S6 undergoes an indirect-to-direct bandgap transition at 4.0% biaxial compressive strains, while GeP2S6 exhibits a direct-to-indirect transition at 2.0% biaxial tensile strain. The changes in the conduction band edge can be attributed to the high-symmetry point Γ being more sensitive to strain than K. Thus, the relocation of the conduction band and valence band edges in monolayer SnP2S6 and GeP2S6 induces a direct-to-indirect and indirect-to-direct bandgap transition, respectively. Consequently, the strain is an effective band engineering scheme which is crucial for the design and development of next-generation nanoelectronic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

Published
2023
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