相关实验视频

Updated: Jun 15, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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在PdPt(4-/In2O3催化剂上进行H辅助的CO2解离:一种密度函数理论研究

Xiaowen Wang1, Jiaying Pan1, Haiqiao Wei1,2

  • 1State Key Laboratory of Engines, Tianjin University, Tianjin 300071, China. whq@tju.edu.cn.

Physical chemistry chemical physics : PCCP
|August 27, 2024
PubMed
概括

这项研究揭示了原子如何在PdPt/In2O3催化剂上协助二氧化碳 (CO2) 解离. Pd3Pt/In2O3被确定为高效的H辅助CO2解离的最佳催化剂,对于CO2化至关重要.

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In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework11:38

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

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Molecular Orbital Energy Diagrams
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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