Density Functional Theory Guidance on Rare Earth Doping—Inhibition of Lattice Oxygen Evolution in Lithium-Rich Layered Manganese Oxide Materials

2021 ◽  
pp. 163311
Author(s):  
Zhen Wang ◽  
Junting Zhang ◽  
Fahai Dong ◽  
Pengdong Liu ◽  
Yongming Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Manganese Oxide ◽  
Oxygen Evolution ◽  
Density Functional ◽  
Lattice Oxygen ◽  
Rare Earth Doping ◽  
Oxide Materials ◽  
Functional Theory ◽  
Layered Manganese Oxide

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Density Functional Theory and X-ray Analysis of the Structural Variability in η5,η5,η1-Tris(ring) Rare Earth/Actinide Tetramethylpyrrolyl Complexes, (C5Me5)2M(NC4Me4)

2012 ◽  
Vol 52 (7) ◽  
pp. 3565-3572 ◽  
Author(s):  
Christopher L. Webster ◽  
Jefferson E. Bates ◽  
Ming Fang ◽  
Joseph W. Ziller ◽  
Filipp Furche ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Structural Variability

scholarly journals Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study

2020 ◽  
Vol 22 (12) ◽  
pp. 6763-6771
Author(s):  
Brian Ramogayana ◽  
David Santos-Carballal ◽  
Pablo A. Aparicio ◽  
Matthew G. Quesne ◽  
Khomotso P. Maenetja ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Manganese Oxide ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Surface Reactivity ◽  
Lithium Manganese Oxide ◽  
Functional Theory ◽  
Lithium Manganese ◽  
Spinel Cathode

Surface reactivity of LiMn2O4 spinel cathode material towards ethylene carbonate (EC) electrolyte solvent using density functional theory (DFT).

scholarly journals Rationalizing the Reactivity of Mixed Allyl Rare-Earth Borohydride Complexes with DFT Studies

Catalysts ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 820
Author(s):  
Sami Fadlallah ◽  
Jashvini Jothieswaran ◽  
Iker Del Rosal ◽  
Laurent Maron ◽  
Fanny Bonnet ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Ring Opening ◽  
Density Functional ◽  
Ring Opening Polymerization ◽  
Polymerization Reaction ◽  
Experimental Investigations ◽  
Dft Studies ◽  
Functional Theory ◽  
Activation Barriers

The reactivity of rare-earth complexes RE(BH4)2(C3H5)(THF)x (RE = La, Nd, Sm, Y, Sc) toward the Ring-Opening Polymerization (ROP) of ε-caprolactone (ε-CL) was rationalized by Density Functional Theory (DFT) calculations. Even if the polymerization reaction can be initiated by both RE-(BH4) and RE-allyl bonds, experimental investigations have shown that the initiation via the borohydride ligand was favored, as no allyl group could be detected at the chain-end of the resulting polymers. DFT studies could confirm these observations, as it was highlighted that even if the activation barriers are both accessible, the allyl group is not active for the ROP of ε-CL due to the formation of a highly stable intermediate that disfavors the subsequent ring-opening.

scholarly journals A computational study of the reactivity of rare-earth/phosphorus Lewis pairs toward polymerization of conjugated polar alkenes

2020 ◽  
Vol 7 (23) ◽  
pp. 4600-4610
Author(s):  
Yanan Zhao ◽  
Gen Luo ◽  
Xin Xu ◽  
Zhaomin Hou ◽  
Yi Luo
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Dft Calculations ◽  
Methyl Methacrylate ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Polymerization Mechanism ◽  
Lewis Pairs

The polymerization mechanism of methyl methacrylate (MMA) catalyzed by rare-earth/phosphorus (RE/P) Lewis pairs has been systematically studied through density functional theory (DFT) calculations.

scholarly journals Infrared photodissociation spectroscopy of di-manganese oxide cluster cations

2019 ◽  
Vol 21 (43) ◽  
pp. 23922-23930 ◽  
Author(s):  
Nina Zimmermann ◽  
Thorsten M. Bernhardt ◽  
Joost M. Bakker ◽  
Uzi Landman ◽  
Sandra M. Lang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Manganese Oxide ◽  
Geometric Structure ◽  
Density Functional ◽  
Oxide Cluster ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation

Infrared multiple-photon dissociation (IR-MPD) spectroscopy and density functional theory (DFT) calculations have been employed to elucidate the geometric structure of a series of di-manganese oxide clusters Mn2Ox+ (x = 4–7).

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