Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Xiang Lan Xu"'
Publikováno v:
ChemCatChem. 6:1604-1611
SnO2/Al2O3 supports with different SnO2 loadings were prepared by using a deposition–precipitation method and characterized by using N2 and CO adsorption–desorption, XRD, H2 temperature-programmed reduction, and X-ray photoelectron spectroscopy t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::700392583bc44fda031b0a44fd8a821c
https://doi.org/10.1002/cctc.201402052
https://doi.org/10.1002/cctc.201402052
Autor:
Jun Qian Li, Xiang Lan Xu
Publikováno v:
Surface Science. 605:1962-1967
Adsorption of H 2 O and its effect on CO oxidation over spinel Co 3 O 4 (110) surface were studied by density functional theory calculations. H 2 O is adsorbed favorably at the octahedral cobalt (Co oct ) site through O atom on the surface. Hydrogen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::92a453ed438ce7e6c1e13d6d389ac578
https://doi.org/10.1016/j.susc.2011.07.013
https://doi.org/10.1016/j.susc.2011.07.013
Publikováno v:
ChemCatChem. 1:384-392
The reaction mechanisms for CO catalytic oxidation by N2O or O2 on the Co3O4(110) surface were studied by DFT slab calculations. CO chemisorbs preferably at a surface Co3+ site. After the Co3+ site is completely covered, CO adsorbs at the neighboring
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::518b3f9ef8e31f05ba31b2b51fcbdc14
https://doi.org/10.1002/cctc.200900115
https://doi.org/10.1002/cctc.200900115
Publikováno v:
Surface Science. 603:653-658
DFT calculations are employed to bulk and surface properties of spinel oxide Co3O4. The bulk magnetic structure is calculated to be antiferromagnetic, with a Co2+ moment of 2.631 μB in the antiferromagnetic state. There are three predicted electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5a04aaf5c3dca6db73fca1153d99ee2
https://doi.org/10.1016/j.susc.2008.12.036
https://doi.org/10.1016/j.susc.2008.12.036
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 866:75-78
Density functional theory (DFT) calculations are used to characterize the doping effect of N substitution of O in hexagonal In2O3 and N occupying vacant anion site of cubic In2O3. The results show that in both N-doped systems localized N 2p states ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5e8da8f136f5962ce4962861cbbcee2
https://doi.org/10.1016/j.theochem.2008.07.007
https://doi.org/10.1016/j.theochem.2008.07.007
Publikováno v:
Chinese Journal of Chemistry. 26:107-112
NO molecule adsorption on (010) surface of gold selenide (AuSe) has been studied with a periodic slab model by means of the GGA-PW91 exchange-correlation functional within the framework of density functional theory (DFT). Four different on-top adsorp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::791659226c97a4f6737cc640e4f139c6
https://doi.org/10.1002/cjoc.200890001
https://doi.org/10.1002/cjoc.200890001
Publikováno v:
International Journal of Quantum Chemistry. 108:1435-1443
The characteristics of CO and NO molecules at Cu2+ and Cr3+ ion sites on the CuCr2O4 (100) surface have been studied by first principles calculations based on spin-polarized density functional theory (DFT). The calculated results show that adsorption
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::443c3e2a6b81d50f86ac9e0939cde16e
https://doi.org/10.1002/qua.21687
https://doi.org/10.1002/qua.21687
Publikováno v:
Chinese Journal of Chemical Physics. 20:557-562
The catalytic properties of CuCr2O4 with the cubic normal spinel-type structure were discussed by means of studying CO adsorption on the CuCr2 O4 (100) surface in the framework of density functional theory. The results of geometry optimization show t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a243e2534b5077c296ec68842bc0634b
https://doi.org/10.1088/1674-0068/20/05/557-562
https://doi.org/10.1088/1674-0068/20/05/557-562
Publikováno v:
ChemCatChem. 6:1801-1801
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f2a67db54d7b9d4ec079cb46d9a3a68
https://doi.org/10.1002/cctc.201490039
https://doi.org/10.1002/cctc.201490039