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Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation by Dang, Qian (author);Tang, Shaobin (author);Liu, Tianyong (author);Li, Xiaokang (author);Wang, Xijun (author);Zhong, Wenhui (author);Luo, Yi (author);Jiang, Jun (author) is a Materials Science article available to read on EtoBox.
What is Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation about?
The electrocatalytic activity of transition-metal (TM)-based catalysts is correlated with the spin states of metal atoms. However, developing a way to manipulate spin remains a great challenge. Using first-principles calculations, we first report the crucial role of the spin of exposed Mo atoms around an S-vacancy in the electrocatalytic dinitrogen reduction reaction on defective MoS 2 nanosheets and propose a novel strategy for regulating the electronic spin moments by tuning a single-atom promoter (SAP). Single TM atoms adsorbed on a defective MoS 2 basal plane serve as SAPs via a noncontact interaction with an exposed Mo active site, inducing a significant spin polarization that promotes N 2 adsorption and activation. Interestingly, by changing only the adsorption site of the TM atom, we are able to change the spin moments of the Mo atom, over a wide range of tunable values. The spin moments can be tuned to largely improve the catalytic activity of MoS 2 toward the reduction of N 2 to NH 3 .
Who reads Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Dang, Qian (author);Tang, Shaobin (author);Liu, Tianyong (author);Li, Xiaokang (author);Wang, Xijun (author);Zhong, Wenhui (author);Luo, Yi (author);Jiang, Jun (author)
- Publisher
- American Chemical Society (ACS)
- Published
- 2021
- Language
- EN
- Field
- Materials Science (Physical Sciences)