KPFM and DFT as tools to correlate the charge distribution and molecular orientation of dendritic adsorbates on different surfaces

Farias, Eliana Desireé; Michoff, Martín E. Zoloff; Occello, Valeria Sueldo; Brunetti, Verónica; Passeggi, M. C. G.; Glatzel, Thilo

doi:10.1016/j.apsusc.2021.150552

Cited by 5 publications

(7 citation statements)

References 49 publications

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“…[48][49][50] During relaxation, a dipole correction was applied in the direction perpendicular to the surface, which was used to compensate for the spurious electrostatic interactions due to the asymmetry of the slab. 51,52 The initial structures of molecules and dissociative adsorption are provided in the supporting material (Figure S1), and detailed explanations have been provided in our previous study. 40 Note that the labels H 1 and H 2 were assigned to distinguish between the two H atoms.…”

Section: Methodsmentioning

confidence: 99%

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Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

et al. 2022

J Am Ceram Soc

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The differences in hydration between β-C 2 S and M3-C 3 S, the main phases of silicate cement, have not been fully investigated. In this study, density functional theory calculations were used to investigate the structure and bond order of β-C 2 S and M3-C 3 S before and after the molecular and dissociative adsorption of single water atoms. The unit cell of M3-C 3 S was found to have some O atoms with lower bond orders than those in β-C 2 S, implying higher chemical reactivity of O atoms in M3-C 3 S. The total bond orders of water atoms generally decreased after molecular adsorption, but reductions were minimal, and there were even increases, when the hydrogen bonding among H and surface O atoms was very weak in several M3-C 3 S surfaces. In the case of dissociative adsorption, the bond orders of water O-H hydroxyl tended to increase, and the other bond orders among water atoms decreased sharply, even to zero in some cases. Moreover, the bond order variations of water atoms of β-C 2 S and M3-C 3 S in molecular adsorption were highly correlated with the adsorption energy, with correlation coefficients of 0.9070 and 0.8330, respectively. In both molecular and dissociative adsorption of β-C 2 S and M3-C 3 S, the total bond order among Ca atoms with other surface atoms decreased after the Ca atoms adsorbed water atoms. This phenomenon also appeared in the dissociative adsorption of surface O atoms. In M3-C 3 S, the total strength of the surface O atom bonded to other surface atoms after dissociative adsorption was similar to the strength of the surface O-H hydroxyl bond. The special O atoms in M3-C 3 S showed a clear layered arrangement on the surfaces.

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Section: Methodsmentioning

confidence: 99%

“…A maximum residual force criterion of 0.03 eV/Å was used for surface relaxation 48–50 . During relaxation, a dipole correction was applied in the direction perpendicular to the surface, which was used to compensate for the spurious electrostatic interactions due to the asymmetry of the slab 51,52 …”

Section: Methodsmentioning

confidence: 99%

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

et al. 2022

J Am Ceram Soc

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“…Electronic structural properties play a crucial role in the performance of batteries and smart window devices [ 34 , 36 , 39 , [61] , [62] , [63] , [64] ]. The main goal of DFT simulation is to use electron density instead of the wave function as the basic quantity of calculation.…”

Section: Dft Simulationmentioning

confidence: 99%

“…The distribution of charges in the electronic structure and the chemical environment of the atoms are difficult to measure experimentally but can be calculated by DFT simulations, which is an advantage of DFT simulations compared to traditional experiments [ 34 , 65 , 66 ].…”

Section: Dft Simulationmentioning

confidence: 99%

“…Therefore, we will focus on reviewing and discussing the work related to perovskite thermochromic smart window (PTSW). In addition, because the density functional theory (DFT) simulation shows extremely reliable accuracy in revealing the reaction mechanism, predicting new materials, etc., and has been widely used in the perovskite photovoltaic field [ [31] , [32] , [33] , [34] , [35] , [36] , [37] , [38] , [39] , [40] , [41] ], we will also summarize and discuss its application in the thermochromic field. In short, this review is divided into three parts: In the first part, we introduce DFT simulation and its specific functions in detail; In the second part, we reviewed the recent work on PTSW and put forward our analysis and suggestions; Finally, we summarized the content of the article and put forward our own views on the future development of PTSW.…”

Section: Introductionmentioning

confidence: 99%

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Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation

Ning

Chen

Wang

et al. 2023

Heliyon

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Ab initio calculation of the adsorption of As, Cd, Cr, and Hg heavy metal atoms onto the illite(001) surface: Implications for soil pollution and reclamation

Chen

et al. 2022

Environmental Pollution

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KPFM and DFT as tools to correlate the charge distribution and molecular orientation of dendritic adsorbates on different surfaces

Cited by 5 publications

References 49 publications

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation

Ab initio calculation of the adsorption of As, Cd, Cr, and Hg heavy metal atoms onto the illite(001) surface: Implications for soil pollution and reclamation

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