Xiang-lan Xu, Wen-kai Chen, Bao-zhen Sun, Xia Wang, Chun-hai Lu. First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 557-562. doi: 10.1088/1674-0068/20/05/557-562
Citation: Xiang-lan Xu, Wen-kai Chen, Bao-zhen Sun, Xia Wang, Chun-hai Lu. First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 557-562. doi: 10.1088/1674-0068/20/05/557-562

First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface

doi: 10.1088/1674-0068/20/05/557-562
  • Received Date: 2007-03-06
  • Rev Recd Date: 2007-05-26
  • The catalytic properties of CuCr2O4 with the cubic normal spinel-type structure were discussed by means of studying CO adsorption on the CuCr2O4 (100) surface in the framework of density functional theory. The results of geometry optimization show that CO prefers to adsorb at a Cu site with the adsorption energy of 133.2 kJ/mol. The adsorptions at all sites lead to a decrease in C-O stretching frequency, an increase in C-O bond length and a net positive Mulliken charge for the CO molecule. Population analysis indicates that the charges transfer from the CO molecule to substrate. The density of states for CO molecule before and after adsorption are also computed to discuss the bonding mechanism of CO.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface

doi: 10.1088/1674-0068/20/05/557-562

Abstract: The catalytic properties of CuCr2O4 with the cubic normal spinel-type structure were discussed by means of studying CO adsorption on the CuCr2O4 (100) surface in the framework of density functional theory. The results of geometry optimization show that CO prefers to adsorb at a Cu site with the adsorption energy of 133.2 kJ/mol. The adsorptions at all sites lead to a decrease in C-O stretching frequency, an increase in C-O bond length and a net positive Mulliken charge for the CO molecule. Population analysis indicates that the charges transfer from the CO molecule to substrate. The density of states for CO molecule before and after adsorption are also computed to discuss the bonding mechanism of CO.

Xiang-lan Xu, Wen-kai Chen, Bao-zhen Sun, Xia Wang, Chun-hai Lu. First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 557-562. doi: 10.1088/1674-0068/20/05/557-562
Citation: Xiang-lan Xu, Wen-kai Chen, Bao-zhen Sun, Xia Wang, Chun-hai Lu. First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 557-562. doi: 10.1088/1674-0068/20/05/557-562

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