Publications

Displaying 26 - 44 of 44

Effect of Step Density and Orientation on the Apparent pH Dependence of Hydrogen and Hydroxide Adsorption on Stepped Platinum Surfaces

July 3, 2018

Author(s)

Ian McCrum, Xiaoting Chen, Kathleen Schwarz, Michael Janik, Marc Koper

The detailed atom-level structure of platinum surfaces is of immense importance to electrocatalytic reactions in which surface-bonded intermediates (hydrogen and hydroxyl) play a crucial role, especially for fuel cells and hydrogen production. Here, with

Absence of diffuse double layer effect on the vibrational properties and oxidation of chemisorbed carbon monoxide on a Pt(111) electrode

May 23, 2018

Author(s)

Marta C. Figueiredo, Dennis Hiltrop, Ravishankar Sundararaman, Kathleen Schwarz, Marc Koper

In this work we investigate the effects of the diffuse double layer thickness on the electrochemical Stark tuning and oxidation of carbon monoxide at Pt(111) surfaces in perchloric acid solution. The diffuse double layer thickness was modified by changing

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

April 11, 2018

Author(s)

Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz

Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of

Direct visualization of sulfur cathodes: New insights into Li-S batteries via operando X-ray techniques

December 19, 2017

Author(s)

Seung-Ho Yu, Xin Huang, Kathleen Schwarz, Rong Huang, Tomas Arias, H?ctor Abruna

As the need for the development of post lithium ion battery technologies rapidly rise, lithium sulfur batteries have attracted widespread attention due to their high theoretical energy density of 2600 Wh kg-1. However, the detailed reaction mechanism

Co-adsorption of cations causes the apparent pH dependence of hydrogen adsorption on a stepped platinum single-crystal electrode

October 23, 2017

Author(s)

Xiaoting Chen, Ian McCrum, Kathleen Schwarz, Michael Janik, Marc Koper

The successful deployment of advanced energy-conversion systems depends critically on our understanding of the fundamental interactions of the key intermediates (hydrogen and hydroxyl) at electrified metal-aqueous electrolyte interfaces. Herein, the effect

JDFTx: software for joint density-functional theory

October 18, 2017

Author(s)

Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz, Deniz Gunceler, Akif Ozhabes, Tomas Arias

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first prin- ciples in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new

Electrochemical capacitance of CO-terminated Pt(111) is dominated by CO-solvent gap

October 17, 2017

Author(s)

Ravishankar Sundararaman, Marta C. Figueiredo, Marc Koper, Kathleen Schwarz

The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot be measured

Evaluating computational models of the electrode-electrolyte interface: challenges and strategies for improvement

February 28, 2017

Author(s)

Kathleen A. Schwarz, Ravishankar Sundararaman

Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their accuracy. Here

Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges

May 25, 2016

Author(s)

Kathleen Schwarz, Bingjun Xu, Yushan Yan, Ravishankar Sundararaman

The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A satisfactory

Formic Acid oxidation on platinum- a simple mechanistic study

July 15, 2015

Author(s)

Kathleen A. Schwarz, Ravishankar Sundararaman, Thomas P. Moffat, Thomas C. Allison

The oxidation of organic acids on noble metal sur-faces is of importance for industrial processes and of academic interest, but the basic reaction mechanisms continue to be a matter of debate. Historically, mechanisms involving the formic acid molecule

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