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A first-principles study of Pd single-atom catalysis of reverse hydrogen spillover mechanism on the MgH 2(110) surface
Wei Hu
Author NameAffiliationE-mail
Wei Hu Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China whuustc@ustc.edu.cn 
Abstract:
MgH 2 is a promising and popular hydrogen storage material. In this work , the hydrogen desorption reactions on single Pd atom adsorbed MgH 2(110) surface are investigated by using first-principles density functional theory calculations. We find that single Pd atom adsorbed on the MgH 2(110) surface can significantly lower the energy barrier of hydrogen desorption reaction from 1.802 eV (174 kJ/mol) for pure MgH 2 surface to 1.154 eV (111 kJ/mol) for Pd adsorbed MgH 2 surface, indicating strong Pd single-atom catalytic effect on the hydrogen desorption reactions. Furthermore, Pd single-atom catalysis significantly reduces the hydrogen desorption temperature from 573 K (300 ℃) to 367 K (94 ℃), which makes the hydrogen desorption reactions occur more easily and quickly on the MgH 2 surface. Our computational results of the energy barriers and hydrogen desorption temperature are qualitatively consistent with previous experimental measurements. We also discuss the microscopic process of the hydrogen desorption reactions through the reverse hydrogen spillover mechanism on the MgH 2 surface. This study shows that Pd/MgH 2 thin films can be as good hydrogen storage materials in future experiments.
Key words:  Hydrogen storage  Mg H 2(110) surface  Pd single-atom catalysis  hydrogen desorption reaction  reverse hydrogen spillover mechanism
FundProject:
A first-principles study of Pd single-atom catalysis of reverse hydrogen spillover mechanism on the MgH 2(110) surface
Wei
摘要:
MgH 2 is a promising and popular hydrogen storage material. In this work , the hydrogen desorption reactions on single Pd atom adsorbed MgH 2(110) surface are investigated by using first-principles density functional theory calculations. We find that single Pd atom adsorbed on the MgH 2(110) surface can significantly lower the energy barrier of hydrogen desorption reaction from 1.802 eV (174 kJ/mol) for pure MgH 2 surface to 1.154 eV (111 kJ/mol) for Pd adsorbed MgH 2 surface, indicating strong Pd single-atom catalytic effect on the hydrogen desorption reactions. Furthermore, Pd single-atom catalysis significantly reduces the hydrogen desorption temperature from 573 K (300 ℃) to 367 K (94 ℃), which makes the hydrogen desorption reactions occur more easily and quickly on the MgH 2 surface. Our computational results of the energy barriers and hydrogen desorption temperature are qualitatively consistent with previous experimental measurements. We also discuss the microscopic process of the hydrogen desorption reactions through the reverse hydrogen spillover mechanism on the MgH 2 surface. This study shows that Pd/MgH 2 thin films can be as good hydrogen storage materials in future experiments.
关键词:  Hydrogen storage  Mg H 2(110) surface  Pd single-atom catalysis  hydrogen desorption reaction  reverse hydrogen spillover mechanism
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