Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution-Reference-Cited by-同舟云学术

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Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

Published:2017-07-27 Issue:8 Volume:13 Page:3432-3441
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Caro Miguel A.¹²^ORCID,Lopez-Acevedo Olga²³^ORCID,Laurila Tomi¹^ORCID

Affiliation:

1. Department of Electrical Engineering and Automation, Aalto University, 02150 Espoo, Finland

2. COMP Centre of Excellence in Computational Nanoscience, Department of Applied Physics, Aalto University, Espoo, 02150Finland

3. Departamento de Ciencias Básicas, Universidad de Medellín, 050026 Medellín, Colombia

Funder

Luonnontieteiden ja Tekniikan Tutkimuksen Toimikunta

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00314

Reference49 articles.

1. Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)

2. Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

3. Modeling the electrified solid–liquid interface

4. A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

5. Absolute redox potential of liquid water: a first-principles theory

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