A reliable energy storage ecosystem is imperative for a renewable energy future, and continued research is needed to develop promising rechargeable battery chemistries. To this end, better theoretical and experimental understanding of electrochemical mechanisms and structure-property relationships will allow us to accelerate the development of safer batteries with higher energy densities and longer lifetimes. This Review discusses the interplay between theory and experiment in battery materials research, enabling us to not only uncover hitherto unknown mechanisms but also rationally design more promising electrode and electrolyte materials. We examine specific case studies of theory-guided experimental design in lithium-ion, lithium-metal, sodium-metal, and all-solid-state batteries. We also offer insights into how this framework can be extended to multivalent batteries. To close the loop, we outline recent efforts in coupling machine learning with high-throughput computations and experiments. Last, recommendations for effective collaboration between theorists and experimentalists are provided.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9094674 | PMC |
| http://dx.doi.org/10.1126/sciadv.abm2422 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Carbon-anchoring synthesis of PtNi@Pt/C core-shell catalysts for stable oxygen reduction reaction.
Nat Commun
November 2024
Key Laboratory for Ultrafine Materials of Ministry of Education, School of Chemical Engineering, East China University of Science and Technology, Shanghai, China.
Article Synopsis
- Proton-exchange-membrane fuel cells require efficient catalysts for the oxygen reduction reaction, and this study introduces a new strategy called "carbon defect anchoring" to create highly efficient PtNi@Pt/C core-shell nanoparticles.
- These nanoparticles demonstrate exceptional stability with only 1.6% degradation after extensive stability tests, alongside impressive performance metrics for oxygen reduction, achieving mass activity of 1.424 A/mg.
- The findings align with theoretical predictions from a microkinetic model, emphasizing the importance of combining theoretical design with practical synthesis methods for future catalyst advancements.
Stability and Dynamics of Zeolite-Confined Gold Nanoclusters.
J Chem Theory Comput
September 2024
Department of Chemical Engineering, University of California, Davis, Davis, California 95616, United States.
Nanoengineered metal@zeolite materials have recently emerged as a promising class of catalysts for several industrially relevant reactions. These materials, which consist of small transition metal nanoclusters confined within three-dimensional zeolite pores, are interesting because they show higher stability and better sintering resistance under reaction conditions. While several such hybrid catalysts have been reported experimentally, key questions such as the impact of the zeolite frameworks on the properties of the metal clusters are not well understood.
View Article and Find Full Text PDFTheory-guided design of S-doped Fe/Co dual-atom nanozymes for highly efficient oxidase mimics.
Chem Sci
August 2024
College of Chemistry and Chemical Engineering, Yunnan Normal University Kunming Yunnan 650500 P. R. China
Article Synopsis
- Researchers developed dual-atom nanozymes (DAzymes) with bimetallic active sites to enhance catalytic activity compared to traditional single-atom variants.
- They successfully synthesized a specific type of DAzyme (S-doped Fe/Co DAzymes or S-FeCo-NC) that displayed impressive oxidase-like activity due to modifications in its electronic structure from S-doping.
- The study demonstrated a practical application for these DAzymes by creating a detection platform for organophosphorus pesticides, linking the electronic structure of the active site to enzyme function and offering new strategies for designing DAzymes.
Pilot Randomized Controlled Trial of : A Theory-Guided Exercise Intervention for Young Adults with Lymphoma.
Healthcare (Basel)
May 2024
Ingram School of Nursing, Faculty of Medicine and Health Sciences, McGill University, Montréal, QC H3A 2M7, Canada.
Despite the rapidly emerging evidence on the contributions of physical activity to improving cancer-related health outcomes, adherence to physical activity among young adults with lymphoma remains suboptimal. Guided by self-determination theory (SDT), the intervention (a 12-week individualized exercise program with bi-weekly kinesiologist support and an activity tracker) aimed to foster autonomous motivation toward physical activity. This pilot randomized controlled trial aimed to evaluate the feasibility, acceptability, and preliminary effects of .
View Article and Find Full Text PDFInsightful Understanding of Synergistic Oxygen Reduction on PtCo(111) Toward Zinc-Air Batteries.
Small
October 2024
College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China.
Theory-guided materials design is an effective strategy for designing catalysts with high intrinsic activity whilst minimizing the usage of expensive metals like platinum. As proof-of-concept, herein it demonstrates that using density functional theory (DFT) calculations and experimental validation that intermetallic PtCo alloy nanoparticles offer enhanced electrocatatalytic performance for the oxygen reduction reaction (ORR) compared to Pt nanoparticles. DFT calculations established that PtCo(111) surfaces possess better intrinsic ORR activity compared to Pt(111) surfaces, owing to the synergistic action of adjacent Pt and Co active sites which optimizes the binding strength of ORR intermediates to boost overall ORR kinetics.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!