首页|The impact of vacancy defective MgH2(001)/(110)surface on the dehydrogenation of MgH2@Ni-CNTs:A mechanistic investigation
The impact of vacancy defective MgH2(001)/(110)surface on the dehydrogenation of MgH2@Ni-CNTs:A mechanistic investigation
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The vacancy defect exhibits a remarkable improvement in the dehydriding property of MgH2@Ni-CNTs.However,the corresponding mechanism is still not fully understood.Herein,the impact of vacancy de-fects on the dehydrogenation properties of MgH2@Ni-CNTs was studied by DFT simulation,and the corre-sponding models were constructed based on MS.The dehydrogenation process of MgH2 can be regarded as the dissociation of Mg-H and desorption of H2 from the MgH2 surface.In view of the whole dehydro-genation,the dissociation of H-is the rate-determining step,which is the main reason for restricting the dehydrogenation kinetics.Compared with vacancy vacancy-defective MgH2(001)surface,the appearance of vacancy defects on the(110)surface substantially reduces the energy barrier required for H disso-ciation to 0.070 Ha.The reason is that vacancy defects accelerate the transition of electrons from the H-s orbit to the Mg2+3s orbit,resulting in a decrement of the Mg-H bond strength,which makes H atoms more easily dissociated from the MgH2(110)surface.Therefore,the existence of vacancy defects improves the dehydriding kinetic of MgH2.Most importantly,this research offers crucial directions for developing hydrogen storage materials as well as a potential fix for the slow dehydrogenation kinetics of nano-confined MgH2.
MgH2Vacancy defectHydrogen storageHydrogen dissociation and desorption
Hebei Key Lab of Power Plant Flue Gas Multi-Pollutants Control,Department of Environmental Science and Engineering,North China Electric Power University,Baoding 071003,China
Institute of Energy Power Innovation,North China Electric Power University,No.2 Beinong Road,Changping District,Beijing 102206,China
School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China
College of Materials Science and Engineering,Sichuan University,Chengdu 610065,China
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National Key Research and Development Program of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Hebei ProvinceFundamental Research Funds for the Central Universities
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