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Updated: Jan 7, 2026

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

Published on: February 1, 2020

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在Ru上对吸附的DFT函数进行基准测试:对气体表面相互作用的范德瓦尔斯校正进行评估

Carmen A Tachino1,2, Cristina Díaz3

  • 1Grupo de Fisicoquímica en Interfases y Nanoestructuras, Instituto de Física Rosario (CONICET-UNR), Bv. 27 de Febrero 210 bis, S2000 Rosario, Argentina.

Journal of physics. Condensed matter : an Institute of Physics journal
|December 24, 2025
PubMed
概括

使用密度函数理论 (DFT) 准确地建模贵气与金属表面的相互作用是具有挑战性的. 这项研究对Ar/Ru的DFT函数进行了基准测试,发现半局部方法低估了相互作用强度,分散校正方法高估了相互作用强度.

关键词:
密度函数理论密度函数理论气体表面相互作用贵族气体是一种贵族气体.范德瓦尔斯的力量是强大的.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

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Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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