Systematical study on the roles of transition alloying substitutions on anti-disproportionation reaction of ZrCo during charging and releasing hydrogen |
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| Affiliation: | 1. School of Mathematics and Physics, Anhui Jianzhu University, Hefei, 230601, PR China;2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei, 230031, PR China;3. College of Science, Zhongyuan University of Technology, Zhengzhou, 450007, PR China;4. Shchool of Environmental and Energy Engineering, Key Laboratory of Anhui Province of Water Pollution Control and Wastewater Reuse, Anhui Jianzhu University, HeFei, China;1. School of Materials and Energy, Southwest University, Chongqing 400715, PR China;2. College of Architecture and Environment, Sichuan University, Chengdu 610065, PR China;1. State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, China;2. Institute of Materials, China Academy of Engineering Physics, P. O. Box 9071, Mianyang, 621907, China;3. Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 9072-35, Mianyang, 621908, China;1. School of Chemistry, Beijing Institute of Technology, South Zhongguancun Street, Beijing 100081, China;2. Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 9072-35, Mianyang 621908, China;3. Institute of Materials, China Academy of Engineering Physics, P. O. Box 9071-12, Mianyang 621907, China;4. State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China;1. State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, PR China;2. Institute of Materials, China Academy of Engineering Physics, Mianyang 621907, PR China;3. State Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, PR China;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 |
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| Abstract: | Intermetallic alloy ZrCo is believed to be a good substitution for uranium to store tritium. Nevertheless, disproportionation reaction often happens during the hydriding and dehydriding processes, and hydrogen storage property of ZrCo is therefore degraded. Alloying elements are often used to substitute Zr or Co in ZrCo to restrain disproportionation reaction. However, many experimental results do not agree with each other, and it lacks overall tendency for all transition metal elements. In this work, systematical ab initio calculations are performed to study more than 20 transition alloying elements to substitute Co and Zr in ZrCoH3 to study the anti-disproportionation effects. It is found that substitution of Co by transition metal elements on anti-disproportionation reaction is unconspicuous, and only Ni can enlarge Zr–H bond length and decrease the volume of 8e site, presenting anti-disproportionation effect, which qualitatively agrees with the previous experiments. In contrast, all transition alloying elements considered except Fe, Co, Ni, Ru, Rh, Pd, Os and Ir replacing Zr can both enlarge the length of Zr–H bond and decrease the volume of 8e site, and thus restrain the disproportionation effects. At last, two-dimensional charge density and density of states are calculated to analyze the underlying mico-mechanisms affecting the effects of transition alloying elements on anti-disproportionation reaction. |
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| Keywords: | ZrCo alloys Disproportionation reaction Ab initio calculations |
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