The Decisive Role of Li2O2 Desorption for Oxygen Reduction Reaction in Li–O2 Batteries

C Xu, A Ge, K Kannari, B Peng, M Xue, B Ding… - ACS Energy …, 2023 - ACS Publications
Fundamental issues relevant to the oxygen reduction reaction (ORR) mechanism and
reaction interface are ambiguous in Li–O2 batteries. Herein, we utilized highly sensitive …

The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li–O2 Batteries

L Xiong, NQ Su, WH Fang - The Journal of Physical Chemistry …, 2023 - ACS Publications
This work systematically studies the product self-catalysis of in situ electrochemical cobalt
doping of Li2O2 and reveals its potential mechanism for improving the performance of …

Evolution of Discharge Products on Carbon Nanotube Cathodes in Li–O2 Batteries Unraveled by Molecular Dynamics and Density Functional Theory

X Yi, X Liu, W Pan, B Qin, J Fang, K Jiang, S Deng… - ACS …, 2022 - ACS Publications
The performance of Li–O2 batteries (LOBs), such as capacity and overpotential, is closely
related to the morphology of the discharge product. Here, the relationship between the …

Mechanistic Study of Solvent-Mediated Oxygen Reduction Reaction/Oxygen Evolution Reaction for Li-Air Battery Applications

N Bharadwaj, S Das, AS Nair… - The Journal of Physical …, 2023 - ACS Publications
Li-air batteries (LABs) have drawn growing interest to replace Li-ion batteries due to their
extremely high theoretical energy density. However, the development of LABs is restricted …

Modeling the multi-step discharge and charge reaction mechanisms of non-aqueous Li-O2 batteries

Y Wang, L Hao, M Bai - Applied Energy, 2022 - Elsevier
The modeling study plays a critical role in understanding the reaction mechanisms and
predicting the performance of lithium-oxygen (Li-O 2) batteries. Although several models …

Unlocking the efficiency of nonaqueous Li–air batteries through the synergistic effect of dual metal site catalysts: an interpretable machine learning approach

N Bharadwaj, SS Manna, MK Jena, D Roy… - Journal of Materials …, 2024 - pubs.rsc.org
The recent growing attention towards non-aqueous Li–air batteries (LABs) stems from their
high energy density, positioning them as a key solution to the surging demand for electrical …

Understanding the Catalytic Activity of the Preferred Nitrogen Configuration on the Carbon Nanotube Surface and Its Implications for Li–O2 Batteries

X Yi, X Liu, R Dou, Z Wen, W Zhou - The Journal of Physical …, 2021 - ACS Publications
Unraveling the catalytic potential of nitrogen-doped carbon nanotubes (NCNTs) for the
electrochemical reaction in a Li–O2 battery (LOB) is of great significance for the preparation …

Elucidate the formation and consumption mechanism of lithium oxides in lithium-oxygen batteries by combining the transfer-reaction model and the DFT calculation

J Wu, JH Li, H Liu, C Lian - Catalysis Today, 2024 - Elsevier
Abstract Lithium-oxygen (Li-O 2) batteries are considered one of the most promising energy
storage devices for the next generation due to their high theoretical energy density …

Structure and Interaction of Ionic Liquid Monolayer on Lithium from First-Principles

Y Zeng, S Zhang, Y Yao, J Liu, N Zhou… - The Journal of …, 2024 - ACS Publications
In this study, we propose a “checkerboard” adsorption model for Ionic liquids (ILs) on lithium
metal electrode surfaces. We selected several classical ILs featuring pyrrolidinium cations …

First-Principles Study of the Surfaces and Equilibrium Shape of Discharge Products in Li–Air Batteries

BR Didar, L Yashina, A Gross - ACS Applied Materials & Interfaces, 2021 - ACS Publications
Li–air batteries are a promising alternative to Li-ion batteries as they theoretically provide
the highest possible specific energy density. Mainly, Li2O2 (lithium peroxide) and to a lesser …