title: Fundamental Pathways for the Adsorption and Transport of Hydrogen on TiO2Surfaces: Origin for Effective Sensing at about Room Temperature.
abstract: Effective detection of hydrogen at lowered temperature is highly desirable in promoting safety in using this abundant gas as a clean energy source. Through first-principle calculations in the framework of density functional theory, we find that the high-energy (002) surface for rutile TiO2is significantly more effective in adsorbing hydrogen atoms through dissociating hydrogen molecules. The pathways for the dissociation of hydrogen molecules and sequential migration of hydrogen atoms are identified through searching along various transitional states. Pathways of low potential barriers indicate promise for hydrogen sensing, even close to room temperature. This has been proven through sensors made of thin films of well-aligned rutile nanorods, wherein the high-energy (002) surface dictates the top surface of the active layer of the sensors.
authors.affiliation: State Centre for International Cooperation on Designer Low-Carbon and Environmental Materials (CDLCEM), Zhengzhou University , Zhengzhou 450001, China.|Institute for Renewable Energy and Environmental Technologies, University of Bolton , Bolton BL3 5AB, U.K.
authors.forename: Zhuo
authors.initials: Z
authors.lastname: Wang
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Xia
authors.forename: Meilan
authors.identifier: http://orcid.org/0000-0001-6550-1699
authors.initials: M
authors.lastname: Guo
authors.affiliation: State Centre for International Cooperation on Designer Low-Carbon and Environmental Materials (CDLCEM), Zhengzhou University , Zhengzhou 450001, China.|Institute for Renewable Energy and Environmental Technologies, University of Bolton , Bolton BL3 5AB, U.K.
authors.forename: Guosheng
authors.identifier: http://orcid.org/0000-0003-1498-7929
authors.initials: G
authors.lastname: Shao
keywords: DFT modeling; interaction pathways; mechanism for hydrogen sensing; room temperature hydrogen sensor; surface energy effect