The effect of dopant Ce on the dehydrogenation properties of crystalline NaAlH₄ is investigated by employing density functional theory.The result indicate that the Ce mainly influence the electronic structures of the adjacent atoms, the dehydrogenation effect is significantly sensitive to the occupation behavior of Ce atom, the removal energy of hydrogen is dramatically decreased, and the dehydrogenation performance of the doped NaAlH₄ is conspicuously improved. The Ce-H and Ce-Al interaction weaken the Al-H bonding strength, which is main factor that enhance the dehydrogenation performance of the Ce-doped NaAlH₄ nanocrystal.

Graphical Abstract

中文翻译：

---

Ce掺杂NaAlH4纳米晶脱氢性能的计算研究

采用密度泛函理论研究了掺杂剂Ce对晶体NaAlH ₄脱氢性能的影响。结果表明，Ce主要影响相邻原子的电子结构，脱氢效果对Ce原子的占据行为显着敏感，氢的去除能显着降低，掺杂的NaAlH ₄的脱氢性能显着提高。Ce-H和Ce-Al相互作用削弱了Al-H键合强度，这是提高Ce掺杂NaAlH ₄纳米晶脱氢性能的主要因素。

图形概要