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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
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Spore Adsorption as a Nonrecombinant Display System for Enzymes and Antigens

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Hydrogen adsorption on Pt(111) revisited from random phase approximation.

Lei Yan¹, Yang Sun², Yoshiyuki Yamamoto¹

¹Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan.

The Journal of Chemical Physics

|November 3, 2018

Summary

This study advances understanding of hydrogen adsorption on platinum surfaces using advanced computational methods. It highlights the influence of surface parameters, hydrogen isotopes, and coverage on adsorption, aiding data interpretation.

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Area of Science:

Surface Science
Computational Chemistry
Materials Science

Background:

Hydrogen adsorption on Pt(111) is crucial for catalysis.
Previous studies used density functional theory (DFT) approximations.
Accurate modeling requires higher-level theories.

Purpose of the Study:

To re-examine hydrogen adsorption on Pt(111) with advanced theory.
To investigate the impact of surface lattice parameter, hydrogen isotope mass, and coverage.
To provide a consistent interpretation framework for experimental data.

Main Methods:

Adiabatic Connection Fluctuation Dissipation Theorem (AC-FDT) within the Random Phase Approximation (RPA).
High-level quantum chemical calculations.
Analysis of adsorption on fcc, atop, and hcp sites.

Main Results:

Identified significant roles of equilibrium lattice parameter, hydrogen isotope mass, and coverage.
Demonstrated the limitations of semilocal DFT approximations for this system.
Provided a more accurate theoretical description of hydrogen-Pt(111) interactions.

Conclusions:

Advanced theoretical methods are essential for accurate hydrogen adsorption studies on Pt(111).
Surface properties and adsorbate characteristics critically influence adsorption behavior.
This work offers a pathway to reconcile theoretical predictions with experimental observations.