Carbon deposition occurs when Dimethyl ether (DME) fuel is used for SOFC, leading to battery degradation. In order to study the effect of water addition on carbon deposition, this work used reactive force field molecular dynamics (Reaxff MD) to simulate the process of carbon deposition with or without water addition, and analyze its anti-carbon deposition mechanism on nickel-based anode.

It is found that the number of carbon atoms on nickel can be effectively reduced by mixing water with fuel. As the H₂O/DME ratio increases, there are fewer carbon atoms on the nickel anode. And there are two main ways for water molecules to resist carbon deposition. First is that the OH group generated by decomposition of water molecules at high temperature reacts with CH component to form aldehyde group, which reduces the formation of carbon deposition precursor. The other is that the increase of water molecules introduces more oxygen atoms into the system, and the carbon atoms formed by DME molecules combine with oxygen atoms to form CO, thus reducing carbon deposition. This study is helpful to promote the industrialization of DME as SOFC fuel.

当将二甲醚（DME）燃料用于SOFC时会发生积碳，从而导致电池退化。为了研究加水对碳沉积的影响，这项工作使用反作用力场分子动力学（Reaxff MD）来模拟加或不加水的碳沉积过程，并分析其在镍基上的抗碳沉积机理。阳极。

发现通过将水与燃料混合可以有效地减少镍上的碳原子数。随着H ₂ O / DME比的增加，镍阳极上的碳原子减少。水分子有两种主要的抗碳沉积方法。首先是高温下水分子分解产生的OH基与CH组分反应形成醛基，从而减少了碳沉积前体的形成。另一个是水分子的增加将更多的氧原子引入系统，而DME分子形成的碳原子与氧原子结合形成CO，从而减少了碳的沉积。这项研究有助于促进二甲醚作为SOFC燃料的产业化。