Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation
In this work, we explore the use of Piris natural orbital functionals (PNOFs) to calculate
excited-state energies by coupling their reconstructed second-order reduced density matrix …
excited-state energies by coupling their reconstructed second-order reduced density matrix …
In Situ Interphase Engineering for beyond Lithium-Ion Battery Technologies
The pressing need to circumvent the negative impact of human activities on the environment
has escalated the demand for electrochemical energy storage devices with an ever-growing …
has escalated the demand for electrochemical energy storage devices with an ever-growing …
Computational materials discovery and development for Li and non-Li advanced battery chemistries
Sažetak Since the discovery of batteries in the 1800s, their fascinating physical and
chemical properties have led to much research on their synthesis and manufacturing …
chemical properties have led to much research on their synthesis and manufacturing …
Exploring the impact of S-doped Fe-NC materials on the ORR mechanism within a constant potential solvation model
P Ren, Z Feng, Y Zhao, C Liu, H Li, R Li, X Chen - Molecular Catalysis, 2024 - Elsevier
The widespread application of S do** in Fe-NC materials aims to enhance the catalytic
activity for oxygen reduction reactions (ORR). However, the current do** strategies are …
activity for oxygen reduction reactions (ORR). However, the current do** strategies are …
Elucidating Structural and Electronic Features of PEO/(101)-TiO2 Anatase Interfaces through First-Principles Metadynamics Simulations
Structural and dynamic properties of the poly (ethylene oxide)/anatase interface (ie,
PEO/TiO2) are explored via metadynamics simulations and density functional tight binding …
PEO/TiO2) are explored via metadynamics simulations and density functional tight binding …
Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations
Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium
oxide (IrO2)-based catalysts is essential to improving their performance and enabling an …
oxide (IrO2)-based catalysts is essential to improving their performance and enabling an …
A Computational Study on Halogen/Halide Redox Mediators and Their Role in 1O2 Release in Aprotic Li–O2 Batteries
We present a computational study on the redox reactions of small clusters of Li superoxide
and peroxide in the presence of halogen/halide redox mediators. The study is based on DFT …
and peroxide in the presence of halogen/halide redox mediators. The study is based on DFT …
Novel Guidelines of Redox Mediators for Practical Lithium–Oxygen Batteries: Characterization Mechanisms, Design Principle, and Engineering Strategies
T Li, D Liu, L Gao, D Yu, X Liu, L Li… - Advanced Energy … - Wiley Online Library
In recent years, aprotic lithium–oxygen (Li–O2) batteries have received extensive academic
attention for their ultrahigh capacity. However, their practical development faces the …
attention for their ultrahigh capacity. However, their practical development faces the …