Results 161 to 170 of about 3,090,752 (325)

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source

Tuning the Electronic Structure and Spin State of Fe─N─C Catalysts Using an Axial Oxygen Ligand and Fe Clusters for High‐Efficiency Rechargeable Zinc–Air Batteries

Advanced Functional Materials, EarlyView.
A FeN4─O/Clu@NC‐0.1Ac catalyst containing atomically‐dispersed FeN4─O sites (medium‐spin Fe2+) and Fe clusters delivered a half‐wave potential of 0.89 V for ORR and an overpotential of 330 mV at 10 mA cm−2 for OER in 0.1 m KOH. When the catalyst was used in a rechargeable Zn–air battery, a power density of 284.5 mW cm−2 was achieved with excellent ...
Yongfang Zhou, Yu Mao, Mengyao Chang, Ziyun Wang, Wenke Xie, Cuizhu Ye, Shanghai Wei, Lars Thomsen, Geoffrey I. N. Waterhouse   +8 more
wiley   +1 more source

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe2O3 → Fe3O4 → FeO Transformation

Advanced Functional Materials, EarlyView.
In situ TEM uncovers the atomic‐scale mechanisms underlying hydrogen‐driven γ‐Fe2O3→Fe3O4→FeO reduction. In γ‐Fe2O3, oxygen vacancies cluster around intrinsic Fe vacancies, leading to nanopore formation, whereas in Fe3O4, vacancy aggregation is suppressed, preserving a dense structure.
Yupeng Wu, Dongxiang Wu, Wenhui Zhu, Xiaobo Chen, Zhikang Zhou, Zhilu Liang, Shuonan Ye, Meng Li, Xiao Tong, Kim Kisslinger, Sooyeon Hwang, Dmitri Zakharov, Renu Sharma, Judith C. Yang, Guangwen Zhou   +14 more
wiley   +1 more source

Comment on the calculations in protein thermodynamics [PDF]

Journal of Biological Chemistry, 2018
Jonghoon, Kang, Kyle V, Brooks
openaire   +2 more sources

Digital Discovery of Synthesizable Metal−Organic Frameworks via Molecular Dynamics‑Informed, High‑Fidelity Deep Learning

Advanced Functional Materials, EarlyView.
Tabular foundation model interrogates the synthetic likelihood of metal−organic frameworks. Abstract Metal–organic frameworks (MOFs) are celebrated for their chemical and structural versatility, and in‑silico screening has significantly accelerated their discovery; yet most hypothetical MOFs (hMOFs) never reach the bench because their synthetic ...
Xiaoyu Wu, Rui Zheng, Quan Liu, Jianwen Jiang   +3 more
wiley   +1 more source

Mechanism of Solid Ammonia Stabilization at Ambient Temperature: Insights from Thermodynamics, Phonon Calculation, and Micromechanics. [PDF]

ACS Omega
Morishita M, Tadano T, Matsuoka Y, Abe T.   +3 more
europepmc   +1 more source

A Tracer Diffusion Study of Diverse Photo‐Ionic Phenomena in Strontium Titanate

Advanced Functional Materials, EarlyView.
Two strong interfacial photo‐ionic effects are demonstrated for the model system SrTiO3 through the application of isotope exchange experiments: UV illumination is found to enhance the oxygen surface exchange coefficient by several orders of magnitude and to depress the surface space‐charge potential substantially.
David M. Schwenkel, Timon F. Kielgas, George F. Harrington, Roger A. De Souza   +3 more
wiley   +1 more source

The Mantle Fe³⁺/ΣFe Ratio Has Doubled Since the Early Archean. [PDF]

Nat Commun
Zhu XX, Duan WY, Gerya T, Zhou X, Tian JC.   +4 more
europepmc   +1 more source

JEQUIL: Thermodynamic Equilibrium Calculation Program

JEQUIL: Thermodynamic Equilibrium Calculation Program
This manual describes the theoretical methods used by the JQUIL software to perform thermodynamic equilibrium calculations and the numerical algorithms used to solve them. The equilibrium state is calculated by minimizing the Gibbs free energy of the reaction system.
openaire  

Integrative Approaches for DNA Sequence‐Controlled Functional Materials

Advanced Functional Materials, EarlyView.
DNA is emerging as a programmable building block for functional materials with applications in biomimicry, biochemical, and mechanical information processing. The integration of simulations, experiments, and machine learning is explored as a means to bridge DNA sequences with macroscopic material properties, highlighting current advances and providing ...
Aaron Gadzekpo, Ewa Anna Oprzeska‐Zingrebe, Mariana Kozlowska, Lennart Hilbert, Iliya D. Stoev   +4 more
wiley   +1 more source