Main-group metal elements as promising active centers for single-atom catalyst toward nitric oxide reduction reaction

Qian Wu, Baibiao Huang, Ying Dai, Thomas Heine, Yandong Ma

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1 Citation (Scopus)


Current research efforts on single-atom catalysts (SACs) exclusively focus on nonmetal or transition-metal atoms as active centers, while employing main-group metal elements is seemingly excluded because their delocalized s/p-bands are prone to yield a broadened resonance for the interaction with adsorbates. Here, we use high-throughput first-principles calculations to investigate the possible incorporation of Mg, Al, and Ga to form graphene-based SACs for NO reduction reaction (NORR) toward NH3. 51 SAC candidates with different metal coordination environments have been computationally screened employing a rationally designed four-step process, yielding six SACs with high catalytic activity and NORR selectivity. The performance is rationalized by the modulation of s/p-band filling of the main-group metals. The adsorption free energy of NO is identified as an efficient descriptor for such SACs. The underlying physical mechanism is revealed and generally applicable to other main group metal SACs. These fundamental insights extend NORR SACs to main-group metal elements.

Original languageEnglish
Article number52
Journalnpj 2D Materials and Applications
Issue number1
Publication statusPublished - 2022 Dec

Bibliographical note

Funding Information:
This work is supported by the National Natural Science Foundation of China (Nos. 11804190, 12074217), Shandong Provincial Natural Science Foundation (Nos. ZR2019QA011 and ZR2019MEM013), Shandong Provincial Key Research and Development Program (Major Scientific and Technological Innovation Project) (No. 2019JZZY010302), Shandong Provincial Key Research and Development Program (No. 2019RKE27004), Shandong Provincial Science Foundation for Excellent Young Scholars (No. ZR2020YQ04), Qilu Young Scholar Program of Shandong University, and Taishan Scholar Program of Shandong Province. Deutsche Forschungsgemeinschaft is thanked for continuous support via CRC 1415, Shandong Provincial QingChuang Technology Support Plan (No. 2021KJ002).

Publisher Copyright:
© 2022, The Author(s).

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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