本帖最后由 风飞 于 2021-8-11 17:45 编辑
各位老师，
我计算了单原子Ni在不同催化剂载体(以MgAl2O4为例)上吸附能，以及甲苯和水在Ni/MgAl2O4上吸附和解离。审稿人第一次提出如下意见： However, the models for Ni/supports are notreasonable, which can not represent the real structures and the resultsobtained are misleading. The bond energies between Ni and the support arecalculated with respect to atomic Ni, which are not reasonable because atomicNi is unstable, leading to very large bond energy. In fact, the energy ofa bulk Ni should be used for the reference, and then the bond energy woulddecrease greatly. In other words, the present models are very unstable, whichlead to high activity for H2O and toluene activation. To study theissue, a more reasonable Ni/support model needs to be considered, and anisolated Ni atom on the support is too unstable, which does not make sense.
因此我给他解释了说是单原子催化模型，并且列举了大量文献
现在审稿人又提出如下审稿意见，
“my concern is if the present single atom model is reasonable.In many previous works, the models with single atom substituting the metal inoxide are often used. Why the authors use the model with a metal adsorption onthe oxides? The authors do not provide evidence for the stability of the model.They do calculate the adsorption energy of Ni on the oxides using atomic Ni asthe reference, but this does not make sense because atomic Ni is very active,and a negative adsorption energy does not mean a high stability. Instead,the present model may be very unstable since in some models Ni only binds withone O. My question is to calculate the adsorption energy of Ni using a bulk Ni(a stable reference) as the reference, whereas the authors do not provide thedata”
对于第二次的审稿意见总结如下：审稿人质疑我单原子吸附模型的合理性，他的理由是：之前的单原子模型是用金属原子取代金属氧化物上原子，而我采用的模型是单原子吸附在载体表面的模型，镍原子非常活跃，大的吸附能并不意味着高稳定性。因此审稿人认为我们的模型非常的不稳定，让我们计算 bulk Ni在载体上的吸附
我的文章框架如下：计算了水，甲苯和单原子Ni在不同催化剂载体表面的吸附，然后研究了水和甲苯在单原子Ni/载体上的吸附和解离，由此筛选合适的镍基催化剂载体
如果按照审稿人说的，使用bulk Ni在载体表面的吸附模型，那就得重新计算，工作量实在太大。
请问关于这个单原子吸附的稳定性怎么回复好呢？我查阅了大量的文献，有人采用单原子取代金属氧化物表面的模型，也有人采用单原子吸附在金属氧化物上的模型，有文献表明，这两种模型都可以作为单原子催化剂的模型。
审稿人第一次提出过这样的质疑，当时我列举了很多关于单原子催化剂的文献，现在审稿人还是质疑，请问我该怎样去答复，怎样说明我的单原子吸附模型是稳定的，从而得出有意义的结论呢？
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发表于 Post on 2021-8-11 00:10:43
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