Probing the molecule–surface interaction via inversion symmetry changes in the scattering of state-selected ND3 on graphite (0001)

Ionov, S. I.; LaVilla, Michael E.

doi:10.1063/1.463314

Cited by 8 publications

(4 citation statements)

References 36 publications

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“…Another state-to-state scattering experiment of ND 3 on graphite (0 0 0 1) used a hexapole to select molecules in antisymmetric (|− ) tunneling-inversion states [178][179][180]. With the hexapole, it was possible to generate a beam of ND 3 with 97% of molecules in |− levels.…”

Section: 312ammoniamentioning

confidence: 99%

Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces

et al. 2019

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The dream of theoretical surface chemistry is to predict the outcome of reactions in order to find the ideal catalyst for a certain application. Having a working ab initio theory in hand would not only enable these predictions but also provide insights into the mechanisms of surface reactions. The development of theoretical models can be assisted by experimental studies providing benchmark data. Though for some reactions a quantitative agreement between experimental observations and theoretical calculations has been achieved, theoretical surface chemistry is in general still far away from gaining predictive power. Here we review recent experimental developments towards the understanding of surface reactions. It is demonstrated how quantum-state resolved scattering experiments on reactive and nonreactive systems can be used to test front-running theoretical approaches. Two challenges for describing dynamics at surfaces are addressed: nonadiabaticity in diatomic molecule surface scattering and the increasing system size when observing and describing the dynamics of polyatomic molecules at surfaces. Finally recent experimental studies on reactive systems are presented. It is shown how elementary steps in a complex surface reaction can be revealed experimentally.

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Section: 312ammoniamentioning

confidence: 99%

Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces

et al. 2019

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“…Equation also captures the anisotropic behaviors of graphite. The carbon atom possesses quadrupole polarizability, while the dipole moment effects cannot be neglected for polar molecules such as water. The interaction potential of polar molecules with graphite adsorbent consists of charge–charge as well as high-order interactions according to the energy expansion equation (Supporting Information ref 1).…”

Section: Theoretical Analysesmentioning

confidence: 99%

“…The electrostatic interaction between the water molecule and carbon atom model is found in Figure . For polar molecules and carbon atoms, the potential, collision diameter, and anisotropy parameters for calculating LJ potential are listed in Table , ,− and the dipole moment, polarizability of dipole, and quadrupole moment for calculating electrostatic potential are listed in Table . − The detailed simulation procedures are described in the Supporting Information.…”

Section: Theoretical Analysesmentioning

confidence: 99%

Investigation of the Interaction of Polar Molecules on Graphite Surface: Prediction of Isosteric Heat of Adsorption at Zero Surface Coverage

Wang

Chakraborty

2016

J. Phys. Chem. C

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The interactions of polar molecules with various orientations on graphite surface are calculated employing molecular simulation under static conditions in which the multiple-sites Lennard-Jones (LJ), electrostatic, and dipole induction potentials are considered. The Henry’s constant and the potential energy as a function of polar molecule–graphite separation distance (z) are used to calculate the isosteric heat of adsorption at zero surface coverage (q st o), and the results are compared to experimentally measure q st o data of various polar molecules such as water, ammonia, methanol, and ethanol + graphite systems. The maximum q st o values are observed for the z values ranging from 2.5 to 4 Å with respect to various polar molecule orientations. The LJ potential contributes more than 90% and the induction potential adds less than 10% of total potentials at the maximum potential well depth, whereas the electrostatic contributions are found to be less than 1% of total potential energy. It is also found that the induction potential increases exponentially for the separation distance decreasing from 3 to 0 Å for all polar molecules presented in this Article.

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“…[108], which yields both non-zero dipolar and quadrupolar moments. For various adsorbate molecules and carbon atoms, the potential, collision diameter and anisotropy parameters for calculating L-J potential are listed in Table 4.1 [42,80,106,[126][127][128], and the dipole moment, polarisability of dipole and quadrupole moment for calculating electrostatic potential are listed in Table 4.2 [129][130][131].…”

Section: Discussionmentioning

confidence: 99%

Thermodynamic study of isosteric heat at zero coverage : applications to adsorption cooling and desalination

Wang¹

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The production of cooling and drinkable water represents major and essential needs for the mankind. Vapor compression cooling and desalination systems are mainly driven by electricity, produced by burning fossil fuels, which contributes to the global warming (GW) because of the encountered direct CO 2-emissions. The refrigerants used in vapor compression systems possess high global warming potential (GWP), resulting in an indirect contribution to the GW and, consequently, to the severe consequences on the worldwide climate. Recovering the waste heat generated upon burning fossil fuels to provide both cooling and fresh water demands through the application of adsorption assisted cooling and desalination cycle may remarkably contribute in mitigating the bad consequences of the GW. At present, the bulky size of adsorption chiller and desalination systems obstructs its practical application. The size of an adsorption bed depends on the quality of the porous adsorbents. Therefore, the present thesis aims to develop a thermodynamic framework for calculating the interaction potentials between the adsorbate and the adsorbent pore structures, from which the isosteric heat at zero coverage is formulated as a function of pore width and volume. The proposed modelling provides necessary information for the design of adsorbent materials. The proposed interaction potential model includes the Lennard Jones (LJ) Potential with the inclusion of electrostatic and induction potential. The model is first applied to the graphite surface, in which the electrostatic and induction potentials are obtained to be very small compared to the LJ potential. The maximum isosteric heat is found in the super micro-pore regions. On the other hand, the Reverse Monte Carlo (RMC) and molecular dynamics methods are applied to understand the silica structure for water adsorption. For water interaction with silica gel, the electrostatic interaction is found to be high. For water adsorption on CHA and AFI 4.4 Summary of Chapter 4 ..

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Probing the molecule–surface interaction via inversion symmetry changes in the scattering of state-selected ND3 on graphite (0001)

Cited by 8 publications

References 36 publications

Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces

Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces

Investigation of the Interaction of Polar Molecules on Graphite Surface: Prediction of Isosteric Heat of Adsorption at Zero Surface Coverage

Thermodynamic study of isosteric heat at zero coverage : applications to adsorption cooling and desalination

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