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MgH2(110)表面Pd单原子催化氢脱附反应的第一性原理研究
吴新星,胡 伟*
作者单位E-mail
吴新星 中国科学技术大学合肥微尺度物质科学国家研究中心合肥 230026  
胡 伟* 中国科学技术大学合肥微尺度物质科学国家研究中心合肥 230026 whuustc@ustc.edu.cn 
摘要:
本文采用第一性原理密度泛函理论计算研究了MgH2(110)表面吸附单原子Pd后的氢脱附反应. 计算发现,在吸附一个Pd单原子后,MgH2(110)表面氢脱附反应的能垒可以从1.802 eV显著地降低到1.154 eV,表明Pd单原子对于氢脱附具有很强的催化效应. 并且,Pd单原子催化还可以将氢脱附的温度从573 K显著地降低到了367 K,从而使MgH2(110)表面的氢脱附反应更加容易和快速地发生. 此外,通过MgH2(110)表面氢溢出机制的反向过程来讨论了氢脱附反应的微观过程. 该研究表明Pd/MgH2薄膜在未来的实验中可作为良好的储氢材料.
关键词:  储氢,MgH2(110)表面,Pd单原子催化,氢脱附反应
DOI:10.1063/1674-0068/cjcp1809209
分类号:
基金项目:
First-Principles Study of Pd Single-Atom Catalysis to Hydrogen Desorption Reactions on MgH2(110) Surface
Xin-xing Wu,Wei Hu*
Abstract:
MgH2 is a promising and popular hydrogen storage material. In this work, the hydrogen desorption reactions of a single Pd atom adsorbed MgH2(110) surface are investigated by using first-principles density functional theory calculations. We find that a single Pd atom adsorbed on the MgH2(110) surface can signi cantly lower the energy barrier of the hydrogen desorption reactions from 1.802 eV for pure MgH2(110) surface to 1.154 eV for Pd adsorbed MgH2(110) surface, indicating a strong Pd single-atom catalytic effect on the hydrogen desorption reactions. Furthermore, the Pd single-atom catalysis significantly reduces the hydrogen desorption temperature from 573 K to 367 K, which makes the hydrogen desorption reactions occur more easily and quickly on the MgH2(110) surface. We also discuss the microscopic process of the hydrogen desorption reactions through the reverse process of hydrogen spillover mechanism on the MgH2(110) surface. This study shows that Pd/MgH2 thin films can be used as good hydrogen storage materials in future experiments.
Key words:  Hydrogen storage, MgH2(110) surface, Pd single-atom catalysis, Hydrogen desorption reaction