Electronic structure and magnetic ordering of NiN and Ni
                    <sub>2</sub>
                    N from first principles

Houari, Abdesalem; Matar, Samir F.; Eyert, V.

doi:10.1088/2516-1075/aae7f4

Cited by 9 publications

(9 citation statements)

References 77 publications

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“…Site projected density of states PDOS analyses were carried out using scalar relativistic full potential augmented spherical wave ASW method (for more details cf [19,20]. and cited refs therein).…”

Section: Brief Description Of the Computation Methodologymentioning

confidence: 99%

Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides

Galy

Matar

2019

Progress in Solid State Chemistry

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The stereochemistry of 5s 2 (E) lone pair of divalent Sn (Sn II designated by M*) and the lone pair triplet around the luorine ions are examined complementarily with stereo-chemical approach and ab initio quantum investigations focusing on the electron localization and pertaining electronic structure properties, obtained within Density Functional Theory (DFT) and derived Electron Localization Function (ELF) mapping. The review completes a series of former ones focusing on the stereochemical role played by electron lone pairs LP. We start by examining LP-free Sn IV F 4 then develop on Sn II F 2 E in its three crystal varieties (α, β, γ). The investigation then extends to study two mixed-valence luorides: Sn 2 II Sn IV F 6 E 2 and Sn II Sn IV F 6 E. The lone pair presence is readily detected in the crystalline network by its sphere of inluence characterized by a radius rE, and M*-E directions; all distances are also detailed and assessed. The observations point to signiicant modiications of the structure which are also analyzed with the electronic density of states DOS projected over the diferent atomic constituents. Within the selected luorides details of Sn II various coordination numbers (CN) generally indicate onesided coordination; speciically: CN = 4 + 1 SnF 4 E triangular bipyramid, CN = 5 + 1 SnF 5 E distorted octahedron (square pyramid with E roughly symmetric of its F apex) and CN = 6 octahedron [SnE]F 6 . In the latter, the rotation speed of E (which increases with Z number due to relativistic efects) and the size of the F polyhedron make it favorable enough to E rotating around Sn 2+ with the particularity of its transformation into a large cation [SnE] 2+ with a size comparable to Ca 2+ , Sr 2+ or Ba 2+ .

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Section: Brief Description Of the Computation Methodologymentioning

confidence: 99%

Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides

Galy

Matar

2019

Progress in Solid State Chemistry

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“…They performed electronic structure calculations of these nitrides by using VASP code based on DFT with GGA-PBE and GGA-PBE + U exchange-correlation functionals. [41] The peaks aroundt he Fermi level (E F )a re mainly due to overlap between Ni 3d and N2po rbitals. [42] It was observed that the broad range of energyi so ccupied by Ni 3d electrons.…”

Section: Electronic Structure Of Nickel-basednitride Oer Catalysts:afmentioning

confidence: 99%

“…Houari et al [41] analyzed the nickel nitrides (NiN, Ni 2 N, and Ni 3 N) by using first-principles calculations. They performed electronic structure calculations of these nitrides by using VASP code based on DFT with GGA-PBE and GGA-PBE + U exchange-correlation functionals.…”

Section: Electronic Structure Of Nickel-basednitride Oer Catalysts:afmentioning

confidence: 99%

“…The lowest-energy peak is due to N2porbitals. [41] The peaks aroundt he Fermi level (E F )a re mainly due to overlap between Ni 3d and N2po rbitals. Theh ighest peaks below and around E F are due to Ni 3d orbitals, which is the main reason for the metallic nature of Ni 3 N. Hence peaks at the Fermi level indicatet he metallic character of the nickel nitrides (NiN, Ni 2 Na nd Ni 3 N).…”

Section: Electronic Structure Of Nickel-basednitride Oer Catalysts:afmentioning

confidence: 99%

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Nickel‐Based Transition Metal Nitride Electrocatalysts for the Oxygen Evolution Reaction

et al. 2019

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Electrocatalysis is an efficient and promising means of energy conversion, with minimal environmental footprint. To enhance reaction rates, catalysts are required to minimize overpotential. Alternatives to noble metal electrocatalysts are essential to address these needs on a large scale. In this context, transition metal nitride (TMN) nanoparticles have attracted much attention owing to their high catalytic activity, distinctive electronic structures, and enhanced surface morphologies. Nickel‐based materials are an ideal choice for electrocatalysts given nickel's abundance and low cost in comparison to noble metals. In this Minireview, advancements made specifically in Ni‐based binary and ternary TMNs as electrocatalysts for the oxygen evolution reaction (OER) are critically evaluated. When used as OER electrocatalysts, Ni‐based nanomaterials with 3 D architectures on a suitable support (e.g., a foam support) speed up electron transfer as a result of well‐oriented crystal structures and also assist intermediate diffusion, during reaction, of evolved gases. 2 D Ni‐based nitride sheet materials synthesized without supports usually perform better than 3 D supported electrocatalysts. The focus of this Minireview is a systematic description of OER activity for state‐of‐the‐art Ni‐based nitrides as nanostructured electrocatalysts.

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“…Apart from adsorption, Ni(II) can also be incorporated into the crystalline structure of pyrite [Py-Ni(II)], changing the lattice parameters of pyrite . Both pentlandite (FeNiS 2 ) and vaesite (NiS 2 ) have been observed when Ni(II) is incorporated into pyrite, suggesting variations in the crystalline structure of different pyrites. We therefore hypothesize that variations in the Ni(II) contents and in the distribution of the Ni(II) complexes may trigger reactivity differences between Py-Ni(II) and Py*-Ni(II).…”

Section: Introductionmentioning

confidence: 99%

Reactivity Comparison of Different Ni(II)-Pyrites during Oxidative Dissolution under Acidic and pH-Neutral Conditions

Liang

Song

Liu

et al. 2019

ACS Earth Space Chem.

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Natural pyrite has a strong ability to immobilize Ni(II) impurities. However, the differences in the oxidation reactivity between Ni(II)-adsorbed pyrites [Py*-Ni(II)] and Ni(II)-structurally incorporated pyrites [Py-Ni(II)] are still not clearly understood. In this study, Ni(II)-free pyrite (Py-free), Py*-Ni(II), and Py-Ni(II) were prepared, and their oxidation reactivity were compared. Our results show that Ni(II) can be successfully incorporated into the crystalline structure of Py-Ni(II) by replacing structural Fe(II) with the formation of sulfur defects on the surface of Py-Ni(II). The oxidation reactivity of different pyrites depends on how Ni(II) is immobilized in pyrite and follows the order of Py-0.08 > Py-0.02 > Py-free > Py*-Ni(II) [Py-0.02 and Py-0.08 are named according to the Ni(II):Fe(II) molar ratios in the starting material for the synthesis of Py-Ni(II)], indicating that structurally incorporated Ni(II) enhances the oxidation rate of pyrite, whereas adsorbed Ni(II) does the opposite. Differences in the electrochemical properties also indicate that structurally incorporated Ni(II) enhances the electron-transfer rates at the Py-Ni(II) surface, thus increasing the oxidation rates of pyrite. Variations in H 2 O 2 concentrations confirm that the high electron-transfer rates induced by structurally incorporated Ni(II) enhance the reaction rates between dissolved oxygen and the pyrite surface, producing H 2 O 2 at pHs 2.5 and 7.0. The presence of Fe(III)-S(-II) defects also significantly contributes to the production of H 2 O 2 . Variations of cumulative •OH indicate that structurally incorporated Ni(II) improves the production of •OH at pHs 2.5 and 7.0. The significantly higher concentrations of •OH than those of H 2 O 2 at pH 2.5 indicate that •OH plays an important role in pyrite oxidation under acidic condition. The comparable concentrations of H 2 O 2 and •OH at pH 7.0 suggest that H 2 O 2 , •OH, and even Fe(IV) formed between pyrite and H 2 O 2 contribute to pyrite oxidation under pH-neutral condition.

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Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

Cited by 9 publications

References 77 publications

Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides

Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides

Nickel‐Based Transition Metal Nitride Electrocatalysts for the Oxygen Evolution Reaction

Reactivity Comparison of Different Ni(II)-Pyrites during Oxidative Dissolution under Acidic and pH-Neutral Conditions

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Electronic structure and magnetic ordering of NiN and Ni 2 N from first principles

Cited by 9 publications

References 77 publications

Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides

Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides

Nickel‐Based Transition Metal Nitride Electrocatalysts for the Oxygen Evolution Reaction

Reactivity Comparison of Different Ni(II)-Pyrites during Oxidative Dissolution under Acidic and pH-Neutral Conditions

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Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles