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Hao Lin, Jinxun Liu, Hong-jun Fan, Weixue Li. Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium[J]. Chinese Journal of Chemical Physics .
Citation: Hao Lin, Jinxun Liu, Hong-jun Fan, Weixue Li. Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium[J]. Chinese Journal of Chemical Physics .

Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium

  • Received Date: 2020-09-25
  • Accepted Date: 2020-11-17
  • Rev Recd Date: 2020-10-31
  • Available Online: 2020-12-01
  • Ruthenium (Ru) serves as a promising catalyst for ammonia synthesis via the Haber-Bosch process, identification of the structure sensitivity to improve the activity of Ru is important but not fully explored yet. We present a calculation and micro-kinetic rate calculation on nitrogen activation, a crucial step in ammonia synthesis, over a variety of hexagonal close-packed (hcp) and face-center cubic (fcc) Ru facets. Hcp {21-30} facet exhibits the highest activity toward N<sub>2</sub> dissociation in hcp Ru, followed by the monatomic step sites. The other hcp Ru facets have N<sub>2</sub> dissociation rates at least three orders lower. Fcc {211} facet shows the best performance for N<sub>2</sub> activation in fcc Ru, followed by {311}, which indicates stepped surfaces make great contributions to the overall reactivity. Although hcp Ru {21-30} facet and monatomic step sites have lower or comparable activation barriers compared with fcc Ru {211} facet, fcc Ru is proposed to be more active than hcp Ru for N<sub>2</sub> conversion due to the exposure of the more favorable active sites over step surfaces in fcc Ru. Our work provides new insights into the crystal structure sensitivity of N<sub>2</sub> activation for mechanistic understanding and rational design of ammonia synthesis over Ru catalysts.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium

Abstract: Ruthenium (Ru) serves as a promising catalyst for ammonia synthesis via the Haber-Bosch process, identification of the structure sensitivity to improve the activity of Ru is important but not fully explored yet. We present a calculation and micro-kinetic rate calculation on nitrogen activation, a crucial step in ammonia synthesis, over a variety of hexagonal close-packed (hcp) and face-center cubic (fcc) Ru facets. Hcp {21-30} facet exhibits the highest activity toward N<sub>2</sub> dissociation in hcp Ru, followed by the monatomic step sites. The other hcp Ru facets have N<sub>2</sub> dissociation rates at least three orders lower. Fcc {211} facet shows the best performance for N<sub>2</sub> activation in fcc Ru, followed by {311}, which indicates stepped surfaces make great contributions to the overall reactivity. Although hcp Ru {21-30} facet and monatomic step sites have lower or comparable activation barriers compared with fcc Ru {211} facet, fcc Ru is proposed to be more active than hcp Ru for N<sub>2</sub> conversion due to the exposure of the more favorable active sites over step surfaces in fcc Ru. Our work provides new insights into the crystal structure sensitivity of N<sub>2</sub> activation for mechanistic understanding and rational design of ammonia synthesis over Ru catalysts.

Hao Lin, Jinxun Liu, Hong-jun Fan, Weixue Li. Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium[J]. Chinese Journal of Chemical Physics .
Citation: Hao Lin, Jinxun Liu, Hong-jun Fan, Weixue Li. Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium[J]. Chinese Journal of Chemical Physics .

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