Interionic Potentials: A Users Guide

Harding, John H.

doi:10.1007/978-94-011-3546-7_8

Cited by 9 publications

References 54 publications

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“…The two-center interatomic potential of the adsorbate A with the metal atom i can be represented by an ionic potential. As such, we can get an adsorption energy that is proportional to 1/ r i A With the aid of eqs and …”

mentioning

confidence: 99%

Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides

Dong

Zhan

et al. 2018

J. Phys. Chem. Lett.

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Unraveling a descriptor of catalytic reactivity is essential for fast screening catalysts for a given reaction. Transition metal (TM) compounds have been widely used for oxygen electrocatalysis. Nevertheless, there is a lack of an exact descriptor to predict their catalytic behavior so far. Herein, we propose that the bond-energy-integrated orbitalwise coordination number ([Formula: see text]), which takes into account both geometrical and electronic structures around the active site, can serve as a simple and accurate descriptor for catalysts consisting of TM oxides (TMOs) as well as avoid excessive computation burden. This descriptor exhibits a strong scaling relation with the activity in oxygen electrocatalysis, with a goodness of fit higher than those of the usual coordination number (cn), the generalized coordination number ([Formula: see text]), and the orbitalwise coordination number (CN). Especially, the theoretical prediction made by the [Formula: see text] descriptor is very consistent with experimental results and universal for various TMOs (e.g., MnO and RuO), enabling the rational design of novel catalysts.

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confidence: 99%

Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides

Dong

Zhan

et al. 2018

J. Phys. Chem. Lett.

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“…(7) and Eq. (6) with 8) Complete details of the canonical transformations can be found in Ref. [22].…”

Section: A Attractive Sidementioning

confidence: 99%

“…The concept of the potential energy surface has been and continues to be pivotal in understanding, characterizing, and predicting properties associated with molecules and interactions between molecules [1][2][3][4][5][6][7][8][9]. Much effort has been made to develop formulations which can directly describe the interaction between two atoms in a molecule or atomic dimer as well as form the basis to model the interaction between larger molecular systems [10][11][12][13][14][15][16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

From H2+ to the multidimensional potential of the intermolecular interaction Ar·HBr: A canonical approach

Walton

Rivera-Rivera

Lucchese

et al. 2015

Chemical Physics Letters

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A new approach to the accurate generation of multidimensional intermolecular interaction potentials is demonstrated. The basis for evaluating this application is the available very accurate 3-dimensional morphed potential of ArHBr. Starting from the well-defined potential of the simplest molecule, the diatomic H 2 + , a recently developed canonical approach is applied and used with sufficient additional polyatomic data to generate the adiabatic intermolecular interaction potential in ArHBr, with HBr in the vibrational ground state. This represents the first application of canonical transformations to a higher vibrationally dimensional molecular system, in this case, ArHBr. Results indicate intrinsic bonding characteristics inherent to both systems.

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“…While the harmonic curves do not fit torsions, angles or higher body terms, these functions have mathematical analogues in the power series of polynomials of either u or cos(nw) [36],…”

Section: Higher Body Functionsmentioning

confidence: 99%

Gradient fit functions for two-body potential energy surfaces based upon a harmonic series

Wander

Clark

2010

Molecular Simulation

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While force-field development has been discussed extensively in the literature, the question of what analytical expressions make the best function choices, particularly in the context of matching quantum mechanic potential energy surfaces (PES), is less explored. Traditional forms based upon harmonic oscillators and Lennard-Jones types have dominated the field owing to the focus on fitting properties. However, with the advent of gradient-fitting approaches, it is now possible with the correct force-field expressions to achieve consistent high-accuracy results with molecular dynamics calculations. Using the general principle that power series can fit surfaces of any shape well, we have utilised harmonic series functions to fit a two-body PES represented by a Morse function. The harmonic functions are fast because they have only integer exponents, and they fit accurately with a limited number of terms.

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Interionic Potentials: A Users Guide

Cited by 9 publications

References 54 publications

Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides

Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides

From H2+ to the multidimensional potential of the intermolecular interaction Ar·HBr: A canonical approach

Gradient fit functions for two-body potential energy surfaces based upon a harmonic series

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