4.7 Article

Understanding the structure of Cu-doped MgAl2O4 for CO2 hydrogenation catalyst precursor using experimental and computational approaches

期刊

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 47, 期 50, 页码 21369-21374

出版社

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2022.04.295

关键词

Spinel-type oxide; DFT calculation; CO2 hydrogenation; Cu nanoparticle

资金

  1. JSPS KAKENHI, Japan [21K04988]
  2. KEIRIN RACE, Japan
  3. Japan Petroleum Institute, Japan

向作者/读者索取更多资源

The combination of experiments and simulations revealed the structural and electronic origins of Cu-doped MgAl2O4 spinel-type oxides, which were developed as the catalyst precursor for CO2-to-methanol hydrogenation. The presence of elongated OeCu octahedrally coordinated [CuO6](el) in the spinel structure was confirmed at high doping levels. As the amount of doping decreased, [CuO6] el deformed to short O-Cu octahedrally coordinated [CuO6](s). Simultaneously, the surrounding O atoms became more negatively charged, and Cu nanoparticles with a size smaller than 10 nm were formed through H-2 reduction. The Cu nanoparticles derived from [CuO6](s) exhibited high selectivity for CO2-to-methanol hydrogenation.
The combination of experiments and simulations revealed the structural and electronic origins of Cu-doped MgAl2O4 spinel-type oxides, which we developed as the catalyst precursor for CO2-to-methanol hydrogenation. When the doping was high, elongated OeCu octahedrally coordinated [CuO6](el) was confirmed in the spinel structure. As the amount decreased, [CuO6] el was deformed to short O-Cu octahedrally coordinated [CuO6](s). Simultaneously, O atoms surrounding Cu atoms became more negatively charged, and Cu nanoparticle with a size <10 nm was formed by H-2 reduction. The Cu nanoparticles derived from [CuO6](s) was highly selective to CO2-to-methanol hydrogenation. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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