Interfacial water plays a crucial role in catalytic reactions, particularly in applications involving platinum (Pt) catalysts. This study explores how the ordering of water molecules at the platinum interface affects the average infrared spectra, hydrogen bond count, and dipole distributions by varying the temperature. The results indicate that as the temperature increases, the order of interfacial water significantly decreases, characterized by a reduction in hydrogen bond numbers, changes in infrared spectral features, and a tendency towards disorder in dipole distributions. These findings provide new insights into the behavior of interfacial water during platinum-catalyzed reactions and offer theoretical foundations for catalyst optimization.

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Terahertz Spectral Changes Related to the Ordering of Water Molecules at the Platinum Interface

  • Tianqi Wang,
  • Yifei Liu,
  • Shaolei Jiang

摘要

Interfacial water plays a crucial role in catalytic reactions, particularly in applications involving platinum (Pt) catalysts. This study explores how the ordering of water molecules at the platinum interface affects the average infrared spectra, hydrogen bond count, and dipole distributions by varying the temperature. The results indicate that as the temperature increases, the order of interfacial water significantly decreases, characterized by a reduction in hydrogen bond numbers, changes in infrared spectral features, and a tendency towards disorder in dipole distributions. These findings provide new insights into the behavior of interfacial water during platinum-catalyzed reactions and offer theoretical foundations for catalyst optimization.