Molecular dynamics simulation of Au-TiO2 catalysts: Deposition of gold nanoclusters on rutile (110) surface

Qinghua Zeng, Kenneth Wong, Aibing Yu

Research output: Chapter in Book/Report/Conference proceedingConference PaperResearchpeer-review

2 Citations (Scopus)


In this work, molecular dynamics simulation was used to investigate the deposition process of a gold nanocluster on rutile TiO2(110) surface. The effects of surface defects (i.e., point step, and groove) were examined in terms of interaction energy, morphology and structure. It was found that the gold nanocluster can be strongly attracted to rutile TiO2(110) surface. Moreover, a higher degree of defect results in a stronger attractive interaction between gold nanocluster and TiO2(110) surface. The simulated results also indicated that the stability of gold nanoclusters can be effectively controlled by adding citrate ions, which could lead to a high catalytic activity of gold/metal oxide catalysts.
Original languageEnglish
Title of host publicationAdvanced Materials Research
Subtitle of host publicationMaterials Processing Technology, ICAMMP2011
EditorsZhengyi Jiang, Xianghua Liu, Jingtao Han
Place of PublicationStafa-Zurich Switzerland
PublisherTrans Tech Publications
Pages870 - 875
Number of pages6
ISBN (Print)9783037853269
Publication statusPublished - 2012
Externally publishedYes
EventInternational Conference on Advances in Materials and Manufacturing Processes (ICAMMP 2011) - Guilin, China
Duration: 16 Dec 201118 Dec 2011
Conference number: 2nd
http://International Conference on Advances in Materials and Manufacturing Processes (ICAMMP 2012)


ConferenceInternational Conference on Advances in Materials and Manufacturing Processes (ICAMMP 2011)
Abbreviated titleICAMMP 2011
Internet address

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