Documents disponibles écrits par cet auteur

Evaluation of interaction forces between nanoparticles by molecular dynamics simulation / Qinghua Zeng in Industrial & engineering chemistry research, Vol. 49 N° 24 (Décembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp.12793 -12797 Titre : Evaluation of interaction forces between nanoparticles by molecular dynamics simulation Type de document : texte imprimé Auteurs : Qinghua Zeng, Auteur ; Aibing Yu, Auteur ; Gaoqing (Max) Lu, Auteur Année de publication : 2011 Article en page(s) : pp.12793 -12797 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Shape  controlled  synthesis  Microscope  Crystals  Surface Résumé : Molecular dynamics simulations are used to quantify the interaction forces between nanoparticles, which are critical to nanoparticle systems. It is shown that the fluctuation of surface atomic density and the dynamics of collisions significantly affect the interaction forces. As a result, the Hamaker method cannot accurately estimate the interaction forces for nanoparticles. The proposed approach offers an effective method for determining the interaction forces between nanoparticles. © 2010 American Chemical Society. DEWEY : 660 ISSN : 0888-5885 En ligne : http://espace.library.uq.edu.au/view/UQ:226534 [article] Evaluation of interaction forces between nanoparticles by molecular dynamics simulation [texte imprimé] / Qinghua Zeng, Auteur ; Aibing Yu, Auteur ; Gaoqing (Max) Lu, Auteur . - 2011 . - pp.12793 -12797. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp.12793 -12797 Mots-clés : Shape  controlled  synthesis  Microscope  Crystals  Surface Résumé : Molecular dynamics simulations are used to quantify the interaction forces between nanoparticles, which are critical to nanoparticle systems. It is shown that the fluctuation of surface atomic density and the dynamics of collisions significantly affect the interaction forces. As a result, the Hamaker method cannot accurately estimate the interaction forces for nanoparticles. The proposed approach offers an effective method for determining the interaction forces between nanoparticles. © 2010 American Chemical Society. DEWEY : 660 ISSN : 0888-5885 En ligne : http://espace.library.uq.edu.au/view/UQ:226534

Gold catalysts / Kenneth Wong in Chemical engineering journal, Vol. 155 N° 3 (Decembre 2009) 

Public ISBD [article]  in Chemical engineering journal > Vol. 155 N° 3 (Decembre 2009) . - pp. 824-828 Titre : Gold catalysts : a new insight into the molecular adsorption and CO oxidation Type de document : texte imprimé Auteurs : Kenneth Wong, Auteur ; Qinghua Zeng, Auteur ; Aibing Yu, Auteur Année de publication : 2010 Article en page(s) : pp. 824-828 Note générale : Génie Chimique Langues : Anglais (eng) Mots-clés : Heterogeneous  catalyst  Molecular  adsorption  CO  oxidation  Molecular  dynamics  simulation Index. décimale : 660 Résumé : The molecular adsorption and CO oxidation on a gold-deposited TiO2 catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O2, CO, and H2O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H2O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO2 catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O2, CO, and H2O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO2 and in the design of new gold catalysts with high catalytic activity. DEWEY : 660 ISSN : 1385-8947 En ligne : http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFJ-4X60TG2-1&_user=6 [...] [article] Gold catalysts : a new insight into the molecular adsorption and CO oxidation [texte imprimé] / Kenneth Wong, Auteur ; Qinghua Zeng, Auteur ; Aibing Yu, Auteur . - 2010 . - pp. 824-828. Génie Chimique Langues : Anglais (eng) in Chemical engineering journal > Vol. 155 N° 3 (Decembre 2009) . - pp. 824-828 Mots-clés : Heterogeneous  catalyst  Molecular  adsorption  CO  oxidation  Molecular  dynamics  simulation Index. décimale : 660 Résumé : The molecular adsorption and CO oxidation on a gold-deposited TiO2 catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O2, CO, and H2O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H2O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO2 catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O2, CO, and H2O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO2 and in the design of new gold catalysts with high catalytic activity. DEWEY : 660 ISSN : 1385-8947 En ligne : http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFJ-4X60TG2-1&_user=6 [...]

Interfacial synergistic effect of the Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation / Kenneth Wong in Chemical engineering journal, Vol. 174 N° 1 (Octobre 2011) 

Public ISBD [article]  in Chemical engineering journal > Vol. 174 N° 1 (Octobre 2011) . - pp.408–412 Titre : Interfacial synergistic effect of the Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation Type de document : texte imprimé Auteurs : Kenneth Wong, Auteur ; Zeng, Qinghua, Auteur ; Aibing Yu, Auteur Année de publication : 2012 Article en page(s) : pp.408–412 Note générale : Génie chimique Langues : Anglais (eng) Mots-clés : Interface  Synergistic  effect  CO  oxidation  Catalysis  Molecular  simulation Résumé : The synergistic effect at the interface of the bilayer Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation is investigated with density functional theory calculation. Important factors related to the synergistic effect such as interfacial ionicity, electron transfer, and charge partitioning of the Cu modifications are analyzed in detail for better understanding and control of this catalyst system. ISSN : 1385-8947 En ligne : http://www.sciencedirect.com/science/article/pii/S1385894711010783 [article] Interfacial synergistic effect of the Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation [texte imprimé] / Kenneth Wong, Auteur ; Zeng, Qinghua, Auteur ; Aibing Yu, Auteur . - 2012 . - pp.408–412. Génie chimique Langues : Anglais (eng) in Chemical engineering journal > Vol. 174 N° 1 (Octobre 2011) . - pp.408–412 Mots-clés : Interface  Synergistic  effect  CO  oxidation  Catalysis  Molecular  simulation Résumé : The synergistic effect at the interface of the bilayer Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation is investigated with density functional theory calculation. Important factors related to the synergistic effect such as interfacial ionicity, electron transfer, and charge partitioning of the Cu modifications are analyzed in detail for better understanding and control of this catalyst system. ISSN : 1385-8947 En ligne : http://www.sciencedirect.com/science/article/pii/S1385894711010783