Results 231 to 240 of about 379,294 (295)

Decoding Gas Evolution Pathways and Interfacial Chemistry in Layered Oxide Cathodes for Safer Sodium‐Ion Batteries

Advanced Energy Materials, EarlyView.
Gas evolution behaviors of sodium layered oxide cathodes with varying compositions, cutoff voltages, dopants, and particle sizes/morphologies have been systematically investigated by online electrochemical mass spectrometry. The fundamental outgassing mechanisms of sodium‐based cathodes compared to lithium‐based cathodes have been elucidated.
Chen Liu, Zehao Cui, Arumugam Manthiram
wiley   +1 more source

Ab Initio DFT Study of the Interactions of Americium and Curium Ions with Graphene Oxide. [PDF]

ACS Omega
Sun N, Sun L, Peng Z, Shen X, Liu Z, Qiu N, Xu Z, Su M, Du S.   +8 more
europepmc   +1 more source

Prediction of Structural Stability of Layered Oxide Cathode Materials: Combination of Machine Learning and Ab Initio Thermodynamics

Advanced Energy Materials, EarlyView.
In this work, we developed a phase‐stability predictor by combining machine learning and ab initio thermodynamics approaches, and identified the key factors determining the favorable phase for a given composition. Specifically, a lower TM ionic potential, higher Na content, and higher mixing entropy favor the O3 phase.
Liang‐Ting Wu, Milica Zdravković, Dijana Milosavljević, Konstantin Köster, Olivier Guillon, Jyh‐Chiang Jiang, Payam Kaghazchi   +6 more
wiley   +1 more source

An artificial intelligence accelerated ab initio molecular dynamics dataset for electrochemical interfaces. [PDF]

Sci Data
Zhuang YB, Liu C, Zhu JX, Hu JY, Le JB, Li JQ, Wen XJ, Fan XT, Jia M, Li XY, Chen A, Li L, Lin ZL, Xu WH, Cheng J.   +14 more
europepmc   +1 more source

Compositional Tuning and Surface Restructuring Synergistically Enhance Perovskite Ferrite Catalysts for Hydrogen Evolution in a Membrane‐Less Electrolyzer

Advanced Energy Materials, EarlyView.
In this work, a self‐restructuring Fe‐based perovskite catalyst is developed, leveraging in situ amorphization to achieve a “self‐improving” behavior for hydrogen evolution. When integrated into a custom‐built membrane‐less electrolyzer, the system demonstrates a record‐breaking 1000 h stability, providing a robust and practical pathway for the ...
Yixin Bi, Yuhao Wang, Zilong Wang, Yufei Song, Nuotong Li, Jingwei Li, Arini Kar, Qing Chen, Francesco Ciucci   +8 more
wiley   +1 more source

Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevance. [PDF]

J Mol Model
Flores R, Soriano-Agueda L, Franco-Pérez M, Gómez-Balderas R.   +3 more
europepmc   +1 more source

Engineering Na‐Rich P2‐Type Layered Oxides Through Li/Ti Dual Doping for Oxygen Redox Activation and Superior Structural Stability

Advanced Energy Materials, EarlyView.
P2‐type sodium layered oxides have potential for high‐voltage operation but suffer from structural instability and capacity fading. This work demonstrates that synergistic Li and Ti co‐doping enhances sodium inventory, suppresses detrimental phase transitions, and activates reversible lattice oxygen redox.
Rishika Jakhar, Shrestha Ghosh, Adesh Rohan Mishra, Shristi Pradhan, Debalina Sarkar, Yuanlong Bill Zheng, Zengqing Zhuo, Tianyi Li, Lu Ma, Minghao Zhang, Shyue Ping Ong, Matthew Li, Leeann Sun, Prabhat Thapliyal, Jing Wang, Abhik Banerjee, Ying Shirley Meng   +16 more
wiley   +1 more source

Ab initio investigation of a hypersonic double cone experiment. [PDF]

Sci Adv
Grover MS, Valentini P, Bisek N.
europepmc   +1 more source

Report ab initio

Data on ab initio band structure calculations and symmetrytopology analyses in ...
openaire   +1 more source

A Fully ab Initio Kinetic Monte Carlo Approach for Modeling Adsorption and Diffusion in Interstellar Icy Grain Mantles: The Case of H₂S. [PDF]

ACS Earth Space Chem
Bariosco V, Pantaleone S, Ceccarelli C, Ugliengo P, Rimola A.   +4 more
europepmc   +1 more source