氫氣是理想的潔淨燃料，其燃燒過程並不會產生污染產物，且氫已被證實為理想的攜能元素，使其在燃料電池的應用上深具潛力。優良儲氫材料應具備儲氫量大、重量輕、容易活化、吸放氫之溫度與壓力適當、反應速率快、使用壽命長及成本低廉等優點。
本文主要目的在針對奈米儲氫材料的研究開發，研究以分子動力學模型為基礎，探討奈米材料儲氫過程之作用機制，並進一步建構完整的實驗設備來研究奈米材料的儲氫條件。本文分為實驗與模擬兩大部分，在模擬部分使用分子動力學方法，模擬在儲氫的狀態下，金屬內部結構原子運動的狀況，並進一步的分析運動機制的變化。實驗部分在於開發高儲氫輕金屬氫化物，與二氧化鋯及石墨烯或奈米碳管等碳材，相互混合成為多元之儲氫材料，並探討其對於提升儲氫能力之影響。
研究結果中發現，添加ZrO2可以大幅改善吸放氫的動力學部分，而保有將近5wt.%的儲氫量；而添加碳材則可大幅降低放氫溫度，使得實驗可以在較低的溫度下操作，減少操作上的危險性；在另一方面，藉由分子動力學模擬可以更了解氫原子在內部的運動機制，並提供一些重要的實驗參數供往後研究參考。

In recent years, environmental pollution becomes a growing issue due to excessive dependence on fossil fuels. To solve the problem, hydrogen is an ideal alternative, for it produces few pollutants during combustion process. On the other hand, the hydrogen, an ideal energy carrier, has a great potential on fuel cell applications. Therefore, researches on improvement of hydrogen storage characteristics are needed, including capacity, operating temperature and pressure.
The present research is divided into two parts, experiment and simulation. The main purpose is to develop nanomaterials for hydrogen storage. In experimental part, the composite hydrogen storage materials mixed with ZrO2 and graphene or carbon nanotubes are developed. Moreover, the influences on the enhancement of hydrogen storage capacity are analyzed. In the simulation part, molecular dynamics model is used to study the movement of hydrogen atoms in the metal structure and the change in the mechanism.
In conclusion, ZrO2 improves the absorption and desorption kinetics, holding up to 5 wt.% hydrogen storage capacity, while carbon materials reduces the operating temperature for more secure experimental process. On the other hand, the molecular dynamics model provides a more precise understanding on the atomic movement mechanism. Above all, along with all the results, some important experimental parameters are proposed as the reference for future research.

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