Single-site Pt-doped RuO <sub>2</sub> hollow nanospheres with interstitial C for high-performance acidic overall water splitting

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Abstract

Realizing stable and efficient overall water splitting is highly desirable for sustainable and efficient hydrogen production yet challenging because of the rapid deactivation of electrocatalysts during the acidic oxygen evolution process. Here, we report that the single-site Pt-doped RuO ₂ hollow nanospheres (SS Pt-RuO ₂ HNSs) with interstitial C can serve as highly active and stable electrocatalysts for overall water splitting in 0.5 M H ₂SO ₄. The performance toward overall water splitting have surpassed most of the reported catalysts. Impressively, the SS Pt-RuO ₂ HNSs exhibit promising stability in polymer electrolyte membrane electrolyzer at 100 mA cm ⁻² during continuous operation for 100 hours. Detailed experiments reveal that the interstitial C can elongate Ru-O and Pt-O bonds, and the presence of SS Pt can readily vary the electronic properties of RuO ₂ and improve the OER activity by reducing the energy barriers and enhancing the dissociation energy of ^*O species.

Abstract

A single-site Pt-doped RuO ₂ with interstitial C has been developed for high-performance acidic overall water splitting.

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It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard "zero-damping" formula and rational damping to finite values for small interatomic distances according to Becke and Johnson (BJ-damping) has been tested. The same (DFT-D3) scheme for the computation of the dispersion coefficients is used. The BJ-damping requires one fit parameter more for each functional (three instead of two) but has the advantage of avoiding repulsive interatomic forces at shorter distances. With BJ-damping better results for nonbonded distances and more clear effects of intramolecular dispersion in four representative molecular structures are found. For the noncovalently-bonded structures in the S22 set, both schemes lead to very similar intermolecular distances. For noncovalent interaction energies BJ-damping performs slightly better but both variants can be recommended in general. The exception to this is Hartree-Fock that can be recommended only in the BJ-variant and which is then close to the accuracy of corrected GGAs for non-covalent interactions. According to the thermodynamic benchmarks BJ-damping is more accurate especially for medium-range electron correlation problems and only small and practically insignificant double-counting effects are observed. It seems to provide a physically correct short-range behavior of correlation/dispersion even with unmodified standard functionals. In any case, the differences between the two methods are much smaller than the overall dispersion effect and often also smaller than the influence of the underlying density functional. Copyright © 2011 Wiley Periodicals, Inc.

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A highly active and stable IrO x /SrIrO 3 catalyst for the oxygen evolution reaction

Kazunori Nishio, Charlotte Kirk, Thomas F. Jaramillo … (2016)

Oxygen electrochemistry plays a key role in renewable energy technologies such as fuel cells and electrolyzers, but the slow kinetics of the oxygen evolution reaction (OER) limit the performance and commercialization of such devices. Here we report an iridium oxide/strontium iridium oxide (IrOx/SrIrO3) catalyst formed during electrochemical testing by strontium leaching from surface layers of thin films of SrIrO3 This catalyst has demonstrated specific activity at 10 milliamps per square centimeter of oxide catalyst (OER current normalized to catalyst surface area), with only 270 to 290 millivolts of overpotential for 30 hours of continuous testing in acidic electrolyte. Density functional theory calculations suggest the formation of highly active surface layers during strontium leaching with IrO3 or anatase IrO2 motifs. The IrOx/SrIrO3 catalyst outperforms known IrOx and ruthenium oxide (RuOx) systems, the only other OER catalysts that have reasonable activity in acidic electrolyte.

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Author and article information

Contributors

Juan Wang:

ORCID: https://orcid.org/0000-0003-0536-4092

Role: ConceptualizationRole: Data curationRole: Formal analysisRole: Funding acquisitionRole: InvestigationRole: MethodologyRole: Project administrationRole: ResourcesRole: SoftwareRole: SupervisionRole: ValidationRole: VisualizationRole: Writing - original draftRole: Writing - review & editing

Hao Yang:

ORCID: https://orcid.org/0000-0002-8241-6231

Role: Data curationRole: Formal analysisRole: InvestigationRole: MethodologyRole: ResourcesRole: ValidationRole: Writing - original draftRole: Writing - review & editing

Fan Li:

ORCID: https://orcid.org/0000-0001-5098-0914

Role: ConceptualizationRole: InvestigationRole: MethodologyRole: ResourcesRole: ValidationRole: Visualization

Leigang Li: Role: Writing - original draftRole: Writing - review & editing

Jianbo Wu:

ORCID: https://orcid.org/0000-0002-3574-5585

Role: Formal analysisRole: ValidationRole: VisualizationRole: Writing - review & editing

Shangheng Liu: Role: ConceptualizationRole: Formal analysisRole: MethodologyRole: Resources

Tao Cheng:

ORCID: https://orcid.org/0000-0003-4830-177X

Role: ConceptualizationRole: Formal analysisRole: MethodologyRole: SoftwareRole: Validation

Yong Xu:

ORCID: https://orcid.org/0000-0002-2525-7086

Role: ConceptualizationRole: Data curationRole: InvestigationRole: MethodologyRole: ValidationRole: VisualizationRole: Writing - review & editing

Qi Shao:

ORCID: https://orcid.org/0000-0002-9858-0458

Role: ConceptualizationRole: Data curationRole: InvestigationRole: Software

Xiaoqing Huang:

ORCID: https://orcid.org/0000-0003-3219-4316

Role: ConceptualizationRole: Data curationRole: Funding acquisitionRole: MethodologyRole: Project administrationRole: ResourcesRole: SupervisionRole: VisualizationRole: Writing - original draftRole: Writing - review & editing

Journal

Journal ID (nlm-ta): Sci Adv

Journal ID (iso-abbrev): Sci Adv

Journal ID (publisher-id): sciadv

Journal ID (hwp): advances

Title: Science Advances

Publisher: American Association for the Advancement of Science

ISSN (Electronic): 2375-2548

Publication date Collection: March 2022

Publication date (Electronic, pub): 02 March 2022

Volume: 8

Issue: 9

Electronic Location Identifier: eabl9271

Affiliations

[1 ]State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

[2 ]Key Laboratory of Carbon Materials of Zhejiang Province, College of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325035, China.

[3 ]Institute of Functional Nano and Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Soochow University, Jiangsu 215123, China.

[4 ]State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.

[5 ]Center of Hydrogen Science, Shanghai Jiao Tong University, Shanghai 200240, China.

[6 ]Future Material Innovation Center, Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University, Shanghai 200240, China.

[7 ]Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices, Collaborative Innovation Center of Advanced Energy Materials, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China.

Author notes

[* ]Corresponding author. Email: yongxu@ 123456gdut.edu.cn (Y.X.); hxq006@ 123456xmu.edu.cn (X.H.)

[†]

These authors contributed equally to this work.

Author information

Juan Wang https://orcid.org/0000-0003-0536-4092

Hao Yang https://orcid.org/0000-0002-8241-6231

Fan Li https://orcid.org/0000-0001-5098-0914

Jianbo Wu https://orcid.org/0000-0002-3574-5585

Tao Cheng https://orcid.org/0000-0003-4830-177X

Yong Xu https://orcid.org/0000-0002-2525-7086

Qi Shao https://orcid.org/0000-0002-9858-0458

Xiaoqing Huang https://orcid.org/0000-0003-3219-4316

Article

Publisher ID: abl9271

DOI: 10.1126/sciadv.abl9271

PMC ID: 8890715

PubMed ID: 35235348

SO-VID: a01ed22e-6368-46c2-ae27-6b9fa71a2e03

Copyright © Copyright © 2022 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

License:

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