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Selective spin injection of g-SiC6 monolayer for dioxygen activation by Xinrui Cao; Yaowei Xiang; Shunqing Wu; Zi-Zhong Zhu; Xiao-Fei Li is a Materials Science article available to read on EtoBox.

What is Selective spin injection of g-SiC6 monolayer for dioxygen activation about?

Activation of molecular O2 is an important but difficulty step in many catalytic processes owing to the fact that a spin-flip based activation is normally required to transfer O2 from the triplet ground state to singlet state. Here, we report a new O2 activation mechanism, in which the catalyst can inject electrons with selective spins into O2 to directly result in a highly activated spin state. Our results show that the nonmagnetic g-SiC6 monolayer possesses a strong O2 binding, and the Si of g-SiC6 varies from sp 2 to sp 3 hybridization with the O2 incoming and injects electrons with antiparallel spins into the O2 with a super low energy barrier. The resulted high-activated spin state directly triggers the dissociation of bridge-on adsorbed O2 to ∗ O with a very low activation energy of 0.09 eV. Further studies demonstrate that a CO molecule can be adsorbed by the activated O2 and the derived ∗ O, and then be oxidized to CO2 subsequently. The weak adsorption of CO and CO2 prevents the poisoning of g-SiC6 by CO and promotes the catalyst regeneration. Our findings enriches the mechanistic understanding of oxygen reduction reaction and shed new light on the design of nonmagnetic met

Who reads Selective spin injection of g-SiC6 monolayer for dioxygen activation?

Author

Xinrui Cao; Yaowei Xiang; Shunqing Wu; Zi-Zhong Zhu; Xiao-Fei Li

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Materials Science (Physical Sciences)