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<p>The reverse water-gas shift (RWGS) reaction is crucial for sustainable CO<sub>2</sub> conversion, yet catalyst surface remodeling at high temperatures remains a complex and pivotal phenomenon. This study investigates the complex relationship between surface reconstruction and catalytic performance using a series of molybdenum-based catalysts, which can generate different catalytic MoO<sub>3</sub> surface layers under RWGS conditions. In-situ characterization techniques and theoretical analyses reveal that the MoO<sub>3</sub> layer on MoO<sub>3</sub>/MoO<sub>2</sub>-C and MoO<sub>3</sub>/Mo<sub>2</sub>N-C is in-situ reduced to MoO<sub>2</sub> and metastable MoO<sub>x</sub> (2 &lt;x &lt; 3), respectively, while it is not reduced on MoO<sub>3</sub>/Mo<sub>2</sub>C-C during the catalysis process. The metastable MoO<sub>x</sub> species on MoO<sub>3</sub>/Mo<sub>2</sub>N-C shows an unprecedented CO yield (up to 48.3 %) nearing the equilibrium conversion limit, a CO formation rate of 8.26 × 10<sup>−5</sup> mol<sub>CO</sub> g<sub>cat</sub><sup>‒1</sup> s<sup>‒1</sup>, and 99 % CO selectivity under 500 °C. The function and formation conditions of metastable MoO<sub>x</sub> sites are comprehensively investigated in this work.</p>

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Unraveling surface sensitivity for generating metastable active sites in molybdenum-based catalysts for CO2 hydrogenation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月24日

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  • Yifan Feng,
  • Zhenyu Xing,
  • Daoping Ye,
  • Jin Niu,
  • Yu Tian,
  • Tian Ma,
  • Chong Cheng,
  • Bo Yin,
  • Arne Thomas,
  • Shuang Li

摘要

The reverse water-gas shift (RWGS) reaction is crucial for sustainable CO2 conversion, yet catalyst surface remodeling at high temperatures remains a complex and pivotal phenomenon. This study investigates the complex relationship between surface reconstruction and catalytic performance using a series of molybdenum-based catalysts, which can generate different catalytic MoO3 surface layers under RWGS conditions. In-situ characterization techniques and theoretical analyses reveal that the MoO3 layer on MoO3/MoO2-C and MoO3/Mo2N-C is in-situ reduced to MoO2 and metastable MoOx (2 <x < 3), respectively, while it is not reduced on MoO3/Mo2C-C during the catalysis process. The metastable MoOx species on MoO3/Mo2N-C shows an unprecedented CO yield (up to 48.3 %) nearing the equilibrium conversion limit, a CO formation rate of 8.26 × 10−5 molCO gcat‒1 s‒1, and 99 % CO selectivity under 500 °C. The function and formation conditions of metastable MoOx sites are comprehensively investigated in this work.