LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Nelson, Ryky; Ertural, Christina; George, Janine; Deringer,; Hautier, Geoffroy; Dronskowski, Richard

doi:10.26434/chemrxiv.12024756.v1

Cited by 21 publications

(26 citation statements)

References 12 publications

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“…Group 1 (labels in blue) includes the elements in groups IB-IVB, while group 2 (labels in red) contains those in groups VB-VIIIB. (Figure S6) Note that the balance between adsorption of N2H and NH2 shifts towards N2H from group 1 to group 2, which can be interpreted by the amount of charge transfer from metal to nitrogen species (Figure 2b) based on Bader charge profile and the bonding strength between them (Figure 2c) using the integrated crystal orbital Hamilton population (ICOHP) [49][50][51][52] values (more negative value indicates stronger bonding). Take V and Y for example, more negative charges transfer from V to N2H than to NH2, while less from Y to N2H than NH2; the M-N bonding interaction is appreciably stronger in MN4-N2H than in MN4-NH2 for V, while it's weaker in the former than the latter for Y.…”

Section: Resultsmentioning

confidence: 99%

Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

Yao¹,

Hu²,

Li³

et al. 2021

Preprint

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Section: Resultsmentioning

confidence: 99%

Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

Yao¹,

Hu²,

Li³

et al. 2021

Preprint

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“…The Berry phase method as implemented in VASP was adopted for the calculation of the polarization [42,43]. For the crystal orbital hamiltonian population (pCOHP), the LOBSTER package [59,60] was used with basis sets Ba (5s, 5p, 5d, 6s), Ti (3s, 3p, 3d, 4s) and O (2s, 2p) with a minimal charge spilling.…”

Section: Methodsmentioning

confidence: 99%

On the origin of supertetragonality in BaTiO$_3$

Mellaerts,

Seo,

Afanas'ev

et al. 2022

Preprint

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Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an indepth first-principle study on the well-known ferroelectric barium titanate BaTiO 3 under a hydrostatic negative pressure, showing an isosymmetric phase transition to a supertetragonal phase with high c/a ratio of ∼ 1.3. The microscopic origin and driving mechanisms of this phase transition are identified as a drastic change of the covalently π-bonded electrons. These findings provide guidance in the search for new supertetragonal phases, with great opportunities for novel multiferroic materials; and can be generalized in the understanding of other isosymmetric phase transitions.

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“…35 The COHP analysis is performed using LOBSTER program with the pbeVaspFit2015 basis set. 36 14,15 . Constant current scans with a current value of 4 μA are performed to give the simulated STM images.…”

Section: The Transition States (Ts) Are Located Using Climbing Image ...mentioning

confidence: 99%

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

Zhang

Wei

Sautet

et al. 2022

Preprint

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The rearrangement of Cu surfaces under electrochemical conditions has been demonstrated to play a key role in the surface activation for major electrocatalytic reactions. Despite the extensive experimental insights from surface-sensitive spectroscopic and microscopic methods, their spatial and temporal resolution are far from ideal. Theoretical investigations have also been challenged by the diversity of restructuring configurations, surface stoichiometry, adsorbate configurations, and the effect of electrode potential. Here, we tackle this complexity of the electrochemical interface by grand canonical DFT and global optimization techniques, which explore the chemical space of Cu(100) restructuring with varying applied potential and adsorbate coverage from first principles. We show that electroreduction conditions cause the formation of a shifted-row reconstruction on Cu(100), induced by hydrogen adsorption. The simulated STM images of the calculated reconstructed structures agree with experimental in situ STM images, which validates our results. The found shifted-row reconstruction is initiated and stabilized 1/6 ML H coverage since this weakens the Cu-Cu bonds between top- and sub-layer and at 1/3 ML fills all the created 3-fold hollow sites with H adsorbates. Different statistical models are used to study the potential- and pH-dependence of the surface stability diagram. The kinetics and dynamics of surface atoms are studied with BOMD simulations, and their dependence on H coverage and initial configuration is discussed. This manuscript provides rich insight into surface restructuring in electroreduction conditions, which is required for the understanding and rational design of Cu-based materials for electrocatalytic processes and beyond.

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LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Cited by 21 publications

References 12 publications

Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

On the origin of supertetragonality in BaTiO$_3$

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

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