Effect of Nafion content and hydration level on the electrochemical area of a Pt nanocatalyst in the triple-phase boundary

Literature Information

Publication Date 2021-11-19
DOI 10.1039/D1CP03731E
Impact Factor 3.676
Authors


View Original

Abstract

Despite the great scientific effort, there are still some aspects of a polymeric membrane-based fuel cell (PEMFC) operation that are difficult to access experimentally. This is the case of the so-called triple-phase boundary (TPB), where the ionomer (commonly Nafion) interacts with the supported nanocatalyst (commonly Pt) and is key to the catalytic activity of the system. In this work, we use molecular dynamics simulations and electrochemical experiments on a Nafion/Pt/C system. We perform a systematic analysis, at an atomistic level, to evaluate the effect of several fundamental factors and their intercorrelation on the electrochemically active area (ECSA) of the catalysts. Our results reveal that at high Nafion contents, the catalyst utilization is affected due to the strong interaction between the sulfonic groups of the ionomer and the surface of the Pt nanoparticles (NPs). On the other hand, when the hydration level of the membrane decreases, the sulfonic groups have a greater occupation on the NP surface, covering the active area with hydrophobic Nafion chains and therefore increasing the inactive area. Voltammograms can corroborate our calculations. Overall, this investigation allows us to rationalize how the catalyst utilization is affected, which is an important step in establishing the relationship between the environment and the effectiveness and durability of the PEMFC system.

Related Literature

Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations

Marko Mladenović, Nenad Vukmirović

2018-09-20 Paper

DOI: 10.1039/C8CP03726D

Computational strategies to probe CH activation in dioxo-dicopper complexes

Zhenzhuo Lan, Shaama Mallikarjun Sharada

2018-09-27 Paper

DOI: 10.1039/C8CP05096A

Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctions

Sara Sangtarash, Hatef Sadeghi, Colin J. Lambert

2018-03-12 Paper

DOI: 10.1039/C8CP00381E

Extrapolation of high-order correlation energies: the WMS model

Yan Zhao, Lixue Xia, Xiaobin Liao, Qiu He, Maria X. Zhao, Donald G. Truhlar

2018-10-18 Paper

DOI: 10.1039/C8CP04973D

Visible light-triggered fluorescence and pH modulation using metastable-state photoacids and BODIPY

Parth K. Patel, Juan E. Arias, Renan S. Gongora, Aurélien Moncomble, Stéphane Aloïse, Karin Y. Chumbimuni-Torres

2018-08-08 Communication

DOI: 10.1039/C8CP03977A

Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

Johanna I. Fuks, Lionel Lacombe, Søren E. B. Nielsen, Neepa T. Maitra

2018-10-02 Paper

DOI: 10.1039/C8CP03957G

Back cover

Cover

DOI: 10.1039/C8CP91903H

Correction: Unravelling the impact of hydrocarbon structure on the fumarate addition mechanism – a gas-phase ab initio study

Vivek S. Bharadwaj, Stephanie M. Villano, C. Mark Maupin, Anthony M. Dean

2018-03-22 Correction

DOI: 10.1039/C8CP90064G

Enhancement of Y123 dye-sensitized solar cell performance using plasmonic gold nanorods

P. S. Chandrasekhar, Piyush K. Parashar, Sanjay Kumar Swami, Viresh Dutta, Vamsi K. Komarala

2018-03-16 Paper

DOI: 10.1039/C7CP08445E

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.