Micro-mechanism study on the effect of O2 poisoned ZrCo surface on hydrogen absorption performance |
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| Affiliation: | 1. Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, 621907, PR China;2. Institute of Materials, China Academy of Engineering Physics, Mianyang, 621900, China;1. Dipartimento di Ingegneria Civile e Industriale, Università di Pisa, 56126 Pisa, Italy;2. Ricerca & Sviluppo - Laboratorio Sviluppo Prodotti, Immergas S.p.A., Brescello (RE), Italy;1. Product Development Division, India;2. Radiochemistry and Isotope Group, Bhabha Atomic Research Centre, Mumbai 400085, India;1. Product Development Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;2. Fuel Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;3. Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;4. Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400 085, India;1. Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;2. Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;3. Radiochemistry & Isotope Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;1. Institute of Materials, China Academy of Engineering Physics, P.O. Box 9071-12, Mianyang 621907, China;2. Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 9072-35, Mianyang 621908, China;3. State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China |
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| Abstract: | Hydrogen storage alloys are usually susceptible to poisoning by O2, CO, CO2, etc., which decreases the hydrogen storage property sharply. In this paper, the adsorption characteristics of oxygen on the ZrCo(110) surface were investigated, and the effect of oxygen occupying an active site on the surface on the hydrogen adsorption behavior was discussed. The results show that the dissociation barrier of H2 is increased by more than 26% after O occupies the active sites on the ZrCo(110) surface, and the probability of H2 adsorption and dissociation decreases significantly. The adsorption energy of H atoms on the O–ZrCo(110) surface decreased by 18–56%, and the adsorption stability of H decreased. In addition, H atom diffusion on the surface and into bulk are prevented with higher reaction energetic barriers by O occupying active sites. Eventually, the ability of the ZrCo surface to adsorb hydrogen is seriously reduced. |
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| Keywords: | Oxygen poisoning Surface adsorption Diffusion Hydrogen storage |
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