CO adsorption on the surface of MgO(001) thin films

Sterrer, Martin; Risse, Thomas; Freund, Hans‐Joachim

doi:10.1016/j.apcata.2006.03.007

Cited by 31 publications

(33 citation statements)

References 19 publications

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“…The adsorption of carbon monoxide on the MgO(001) surface has been extensively studied both experimentally [32][33][34] and theoretically [27][28][29][30] in the last 20 years. At low coverage CO adsorbs in a C-down configuration on top of Mg 2þ 5c surface sites.…”

Section: Adsorption Of Carbon Monoxide On Magnesium Oxidementioning

confidence: 99%

“…After a brief outline of the theory in the next section and a discussion of the changes of dispersion in ionic systems, we will present as examples results for adsorption of acetylene on sodium chloride and carbon monoxide on magnesium oxide. These prototypical systems have been investigated previously by theoretical [27][28][29][30][31] and experimental [32][33][34][35][36][37] techniques.…”

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confidence: 99%

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System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

et al. 2011

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Dispersion-corrected density functional theory calculations (DFT-D3) were performed for the adsorption of CO on MgO and C(2) H(2) on NaCl surfaces. An extension of our non-empirical scheme for the computation of atom-in-molecules dispersion coefficients is proposed. It is based on electrostatically embedded M(4)X(4) (M=Na, Mg) clusters that are used in TDDFT calculations of dynamic dipole polarizabilities. We find that the C(MM)(6) dispersion coefficients for bulk NaCl and MgO are reduced by factors of about 100 and 35 for Na and Mg, respectively, compared to the values of the free atoms. These are used in periodic DFT calculations with the revPBE semi-local density functional. As demonstrated by calculations of adsorption potential energy curves, the new C(6) coefficients lead to much more accurate energies (E(ads)) and molecule-surface distances than with previous DFT-D schemes. For NaCl/C(2) H(2) we obtained at the revPBE-D3(BJ) level a value of E(ads) =-7.4 kcal mol(-1) in good agreement with experimental data (-5.7 to -7.1 kcal mol(-1)). Dispersion-uncorrected DFT yields an unbound surface state. For the MgO/CO system, the computed revPBE-D3(BJ) value of E(ads) =-4.1 kcal mol(-1) is also in reasonable agreement with experimental results (-3.0 kcal mol(-1)) when thermal corrections are taken into account. Our new dispersion correction also improves computed lattice constants of the bulk systems significantly compared to plain DFT or previous DFT-D results. The extended DFT-D3 scheme also provides accurate non-covalent interactions for ionic systems without empirical adjustments and is suggested as a general tool in surface science.

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Section: Adsorption Of Carbon Monoxide On Magnesium Oxidementioning

confidence: 99%

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confidence: 99%

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

et al. 2011

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“…2.6c). A CO-TPD taken after annealing to 1,200 K shows that the high-temperature desorption signals can be significantly reduced by thermal ordering of the thin film surface [66], providing support for the assignment of these desorption features to more strongly bound CO on low-coordinated sites. An analysis of the desorption energy of CO on MgO(100) thin film surfaces based on inversion of the Wigner-Polanyi equation is presented in Fig.…”

Section: Adsorption On Low-coordinated Sitesmentioning

confidence: 95%

“…The value for 5C sites is in good agreement with desorption energies derived from CO-TPD studies of vacuumcleaved MgO single-crystals, where CO was found to desorb in a single peak at 57 K, yielding E des = 15.2 kJ/mol by using the Redhead analysis [64]. Different to MgO (100) single-crystals, the CO-TPD data for as-deposited MgO(100)/Mo(100) thin films exhibit two distinct desorption maxima of almost equal intensity at 52 and 68 K, and further desorption signals extending up to *100 K [62,[65][66][67], suggesting a high abundance of low-coordinated sites on the surface (Fig. 2.6c).…”

Section: Adsorption On Low-coordinated Sitesmentioning

confidence: 97%

“…b Determination of the heat of adsorption of CO on MgO powder samples from the dependence of ln(K ads ) on 1/T for CO adsorbed on Mg 2+ step and terrace sites [57]. c Temperature-programmed desorption traces for CO adsorbed at 30 K on pristine and annealed (1,200 K) MgO(100)/Mo(100) thin film surfaces [66]. d CO desorption energy E des as a function of CO coverage on MgO thin films determined from TPD data by inversion of the Wigner-Polanyi equation.…”

Section: Adsorption On Low-coordinated Sitesmentioning

confidence: 99%

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Atomic Scale Characterization of Defects on Oxide Surfaces

Nilius

Sterrer

Heyde

et al. 2015

Springer Series in Surface Sciences

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The physics and chemistry of oxide surfaces cannot be recognized without taking into account the variety of lattice defects. Defects largely govern the electronic and optical properties of oxides, they offer potential binding sites for atoms and molecules, and serve as charge centers that control the donor or acceptor character of the material. In this contribution, we demonstrate how the nature of surface defects on oxides can be probed in an ensemble but also on the level of individual defects, focusing on defects on the surface of thin, single-crystalline oxide films of MgO and CeO₂ as prototype examples for non-reducible and reducible oxides, respectively. Scanning probe techniques play a fundamental role in this respect, as they enable direct visualization of surface defects and provide insight into the electronic structure of defects and local potential modulations in their vicinity

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Electronic Properties of 3,3′‐Dimethyl‐5,5′‐bis(1,2,4‐triazine): Towards Design of Supramolecular Arrangements of N‐Heterocyclic Cu^IComplexes

Courcot

Tran

Fraisse

et al. 2007

Chemistry A European J

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A new efficient and safe synthesis of 3,3'-dimethyl-5,5'-bis-(1,2,4-triazine) is presented. The electron-density distribution and electrostatic properties (charge, electrostatic potential) of this molecule were analyzed. These properties were derived from a high-resolution single-crystal X-ray diffraction experiment at 100 K and compared to the results obtained from ab initio DFT quantum-mechanical calculations. Comparisons of its electrostatic potential features and integrated atomic charges (quantum theory of atoms in molecules, QTAIM) have been made with those of related molecules such as bipyrimidine ligands. Two methods were used to derive integrated charges: one is based on the conventional analytical procedure and the second uses a steepest-ascent numerical algorithm. Excellent agreement was obtained between these two methods. Charges and electrostatic potential were used as predictive indices of metal chelation and discussed in the light of complexation abilities of the title compound and related molecules. The crystal structure of a Cu(I) complex of 3,3'-dimethyl-5,5'-bis(1,2,4-triazine) is reported here. In the solid state, this complex forms a three-dimensional multibranch network with open channels in which counterions and solvent molecules are located. This architecture involves both cis and trans isomers of the title compound.

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CO adsorption on the surface of MgO(001) thin films

Cited by 31 publications

References 19 publications

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

Atomic Scale Characterization of Defects on Oxide Surfaces

Electronic Properties of 3,3′‐Dimethyl‐5,5′‐bis(1,2,4‐triazine): Towards Design of Supramolecular Arrangements of N‐Heterocyclic Cu^IComplexes

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CO adsorption on the surface of MgO(001) thin films

Cited by 31 publications

References 19 publications

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

Atomic Scale Characterization of Defects on Oxide Surfaces

Electronic Properties of 3,3′‐Dimethyl‐5,5′‐bis(1,2,4‐triazine): Towards Design of Supramolecular Arrangements of N‐Heterocyclic CuIComplexes

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Electronic Properties of 3,3′‐Dimethyl‐5,5′‐bis(1,2,4‐triazine): Towards Design of Supramolecular Arrangements of N‐Heterocyclic Cu^IComplexes