• Bulletin of the Korean Chemical Society
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• 제32권4호
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• pp.1129-1130
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• 2011

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.203-203
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• 2011

The importance of stepped single-crystal surfaces as model catalysts has been well recognized [1]. We re-investigated the adsorption properties of $H_2$ and CO, most important species in platinum-based catalysts, on nearly defect-free and highly stepped surfaces of one and the same Pt(111) crystal. While both being symmetric and single-peaked from the nearly defect-free surface, temperature-programmed desorption (TPD) spectra from the highly stepped surface saturated at 90 K with H and CO were triply- and doubly-peaked, respectively. Once pre-adsorbed, CO preempted step and then terrace sites, inhibiting the dissociative $H_2$ adsorption completely. Pre-adsorbed H inhibited the CO adsorption on terrace sites only, leaving defect sites intact for CO adsorption even at the saturation H precoverage. On defect-free Pt(111), while pre-adsorbed CO inhibited the dissociative $H_2$ adsorption completely, pre-adsorbed H could not inhibit the CO adsorption completely. These intriguing, but interesting results are discussed in terms of energetics/kinetics and the role of surface step sites in the dissociative adsorption of $H_2$ on Pt(111) [2].

• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.157-157
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• 2000

The adsorption processes of methyl chloride on Si(100)-2$\times$1 have been studied by low energy electron diffraction (LEED), Auger electron spectroscopy (AES) and semiempirical PM3 calculations. The dissociative adsorption of the methyl chloride on Si(100) takes place without breaking of the silicon dimer with high efficiency. For adsorption at the room temperature, the existence of a precursor state is confirmed by the behavior of the sticking probability depending on the coverage and temperature. From AES measurements, the determined activation barrier of adsorption ($\Delta$ Hads) is -28.4 kj/mol. This results indicate that the dissociative process is nonactivated. The optimized precursor state of CH3Cl on the Si(100)-2$\times$1 surface was determined by PM3 calculations based on a cluster model.

• Bulletin of the Korean Chemical Society
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• 제11권3호
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• pp.231-235
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• 1990

The activation energy of dissociative adsorption of oxygen on polycrystalline nickel surface is calculated from adsorption isotherms obtained using X-ray photoelectron spectroscopy. Negative value of this activation energy (-5.9 kJ/mol) indicates that the adsorption takes place through an undissociated precursor state. An adsorption energy for this precursor state is calculated assuming the precursor state as a moleculary physisorbed state ($E_{ad}$ = -7.9 kJ/mol). Finally, an adsorption isotherm equation is derived as a function of the gas exposure, which agrees with the experimental isotherms reasonably good.

• Bulletin of the Korean Chemical Society
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• 제15권12호
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• pp.1093-1097
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• 1994

The interaction of oxygen molecule with Ni44(111) model surface to which the molecule approaches is studied by calculating the relevant DOS and COOP with the tight-binding EHT method. It is found that the dissociative adsorption of oxygen takes place as a result of electron transfer from the Ni d${\pi}$ orbital to the antibonding 1${\pi}_g$ orbital of the oxygen molecule. This finding is noteworthy to contrast with the case of Ni(100) surface in which the electron transfer takes place from the Ni d${\delta}$ orbital of the nickel surface.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제37회 하계학술대회 초록집
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• pp.329-329
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• 2009

• Bulletin of the Korean Chemical Society
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• 제20권9호
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• pp.1061-1066
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• 1999

The adsorption of CO on W(111) surface in the range of adsorption temperature between 300 K and 1000 K has been studied using AES, LEED, and TDS in an UHV system. After CO saturation at 300 K, four desorption peaks are observed at temperatures (K) of about 400, 850, 1000, and 1100 in thermal desorption spectra, called as α, β1, β2, and β3 state, respectively. The state was attributed to molecular species of CO, which is well known. Because the CO in βstates (especially the β3 state) is still debated as to whether it is dissociative or non-dissociative, the β3 state is mainly discussed. By using the variation method of heating rate in the thermal desorption spectrometry, the desorption energy and pre-exponential factor for the β3 state are evaluated to be 280 kJ/mol and 1.5×10 12 s-1 , respectively. A lateral interaction energy of 5.7 kJ/mol can also be estimated by Bragg-Williams approximation. To interpret the thermal desorption spectra for the β3 state, moreover, those for the model of a first order and a second order desorption are simulated using quasi-chemical approximation. In this study, a model of lying-down CO species is proposed for the β3 state of CO adsorption.

• Mass Spectrometry Letters
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• 제15권1호
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• pp.54-61
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• 2024

An improved voltage modulation method (VMM) was used to control the heat release and adsorption properties of the adsorbent. In this work, the voltage and flux modulation methods were considered under unified experimental conditions of dissociative surface ionization (SI) of polyatomic organic molecules, the criteria were found when under VMM conditions the current relaxation of SI carries information about the kinetic properties of thermal desorption of ionizable dissociation particles arriving on the surface of polyatomic molecules. Conditions were found under which the relaxation of the ionic current in the flux modulation method is determined by the kinetics of the heterogeneous dissociation reaction of the original polyatomic molecules. The values of the thermal desorption rate constant K⁺ and the activation energy E⁺ obtained with VMM for desorption of (CH₃)₂NCH⁺₂ ions with m/z 58 by adsorption of imipramine and amitriptyline molecules agree well with each other and with the results for the desorption of the same ions by adsorption of other molecules. This confirms one of the basic conditions for the equilibrium process SI - the a degree (β coefficient) of the same particles SI on the same emitter surface is the same and does not depend on the way these particles are formed on the emitter surface.

• Bulletin of the Korean Chemical Society
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• 제29권6호
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• pp.1115-1120
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• 2008

The adsorption of CO on W(110) surfaces was studied using thermal desorption spectroscopy (TDS), and core and valence level spectroscopy. At 120 K, CO forms a tilted structure at lower coverages ($\alpha$ 1), whereas it adsorbs normal to the surface at higher coverages ($\alpha$ 2). Tilted structures have been suggested to be precursors of dissociative chemisorption; however, experimental evidence is provided for the non-dissociative chemisorption of CO at temperatures above 900 K (which is referred to as the $\beta$ -state): TDS shows first order desorption kinetics. The core and valence level spectra of O/W(110) and those of $\beta$ -CO/W(110) are different. Most importantly, the 4$\sigma$ molecular orbital of CO can be identified in the valence level spectra of the $\beta$ -CO.

• Current Applied Physics
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• 제18권12호
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• pp.1528-1533
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• 2018

The trajectories of adsorption and dissociation process of $O_2$ on the Al (111) surface were studied by the spinpolarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of $O_2$ molecule at different initial positions. When vertically approaches to the Al surface, the $O_2$ molecule tends to rotate, and the activation energy is 0.66eV. If $O_2$ molecule does not rotate, the activation energy will increase to 1.43 eV, and it makes the O atom enter the Al sublayer eventually. When the $O_2$ molecules parallel approach to the Al surface, there is no activation energy, due to the huge energy released during the adsorption process.