DFT-Based Method for More Accurate Adsorption Energies: An …
2017年1月26日 · Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) density functionals.
BF3 adsorption on pure, Al-doped, and Sc-doped graphene-like BC3: a DFT ...
2021年11月9日 · Models for two stable adsorption states for a BF 3 molecule on the pristine BC 3, distances are in Å. The calculated molecular electrostatic potential of BF 3 (Fig. 3) indicates that the negative electrostatic potential on the F atom makes it more interactive toward B atoms which have positive potentials.
Adsorption and diffusion of oxygen on metal surfaces studied by …
2021年1月30日 · Review on adsorption and diffusion behavior of oxygen molecule or atom on metal surfaces by DFT. Dissociative adsorption of oxygen molecule, adsorption characteristics of oxygen atom and defect surfaces are summarized. Discussion on the diffusion process of oxygen from first-principles simulation.
A B3LYP study for the adsorption and catalytic ability of BF3 on …
2005年12月1日 · The adsorptions of BF 3 on perfect and O-vacancy NiO(0 0 1) surface have been studied by using DFT/B3LYP method. The results show that, on the perfect surface, BF 3 prefers to be adsorbed on O-site; while on O-vacancy …
Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: …
2017年6月26日 · In this paper, I have employed DFT method to investigate the adsorption of above-mentioned molecules on the surface of Al 12 N 12 nanocluster. The attained results were analyzed by considering adsorption energies, the natural bond orbital (NBO) charge transfer, frontier molecular orbitals, density of states, and global indices of activities.
Enhancing biphenylene sensitivity for BF3 detection via nitrogen …
2024年11月1日 · We found that nitrogen doping significantly enhances the reactivity of BP toward BF 3 originating from strong chemisorption with an adsorption energy of −9.38 kcal/mol. This is accompanied by a notable 19.96 % change in the electronic energy gap, making N -BP an exceptionally sensitive material for gas detection.
A DFT study of the adsorption energy and electronic interactions …
The adsorption energy and electronic properties of sulfur dioxide (SO2) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT). Different surface atomic terminations and initial molecular orientations were systematically investigated in detail to d
[19] has studied the adsorption mechanism of BF 3 gas on Al 12 N 12 nanocluster by density functional theory (DFT) calculations, indicating that Pure Al 12 N 12 strongly interacts with BF 3 gas, showing a fair sensitivity. However, the synthesis of nanostructures such as Al 12 N 12 is a challenging problem and no experimental report there ...
Hybrid RPA:DFT Approach for Adsorption on Transition Metal …
We show that the RPA-derived MLFF is capable to accurately predict the Rh(111) surface energy and CO adsorption site preference as well as adsorption energies at different coverages that are all in good agreement with expts. Moreover, the coverage-dependent ground-state adsorption patterns and adsorption satn. coverage are identified.
BF3 Adsorption on Stoichiometric and Oxygen-Deficient …
2003年2月1日 · BF 3 interacts directly with surface lattice oxygen “base” sites on SnO 2 (110) and acts as a reasonable molecular chemisorption probe for the basicity of thermally stable three-coordinate O 2-anions by forming a Lewis acid/base adduct with these particular
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