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

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Published on: April 12, 2019

First-principles molecular dynamics study on aqueous sulfuric acid solutions.

Yoong-Kee Choe¹, Eiji Tsuchida, Tamio Ikeshoji

¹Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Centeral-2, Umezono 1-1-1, Tsukuba 305-8578, Japan. yoongkee-choe@aist.go.jp

The Journal of Chemical Physics

|April 28, 2007

Summary

Density functional theory simulations reveal that high concentrations of aqueous sulfuric acid disrupt water's hydrogen bond network. This disruption hinders proton transfer, impacting the solution's properties.

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Area of Science:

Physical Chemistry
Computational Chemistry
Materials Science

Background:

Aqueous sulfuric acid solutions are vital in various chemical processes.
Understanding their properties at different concentrations is crucial for industrial applications.
Previous studies have explored aspects of sulfuric acid solutions, but detailed molecular-level insights remain an active area of research.

Purpose of the Study:

To investigate the structural and electrical properties of aqueous sulfuric acid solutions.
To elucidate the concentration-dependent behavior of these solutions at a molecular level.
To examine the influence of an external electric field on the system's properties.

Main Methods:

Utilizing density functional theory (DFT)-based molecular dynamics (MD) simulations.
Employing norm-conserving pseudopotentials for accurate electronic structure calculations.
Simulating two distinct concentrations: 0.84 mol/L and 10.2 mol/L.
Performing simulations both with and without an external electric field.

Main Results:

Structural properties of aqueous sulfuric acid exhibit a strong dependence on concentration.
The Grötthuss-type proton transfer mechanism is significantly hindered at higher concentrations (10.2 mol/L).
This hindrance is attributed to the disruption of the water hydrogen bond network by ions from sulfuric acid dissociation.
Electrical properties were evaluated under an external electric field, showing differences compared to simulations without a field.

Conclusions:

Concentration plays a critical role in determining the structural and dynamic properties of aqueous sulfuric acid.
The dissociation of sulfuric acid at high concentrations leads to a breakdown of the water hydrogen bond network, impeding proton mobility.
The study provides molecular-level insights into the behavior of concentrated sulfuric acid solutions, relevant for electrochemical and chemical engineering applications.