各位專家，
做了個異質(zhì)結(jié)光催化的模擬，兩個單層垂直堆積。遇到兩個貌似是做實(shí)驗(yàn)的，幾個問題搞不定，想求助下，謝謝。
1、the authors may want to add calculations using the marcus theory to intuitively give carrier hopping rates between two layers.
這個馬庫斯聽說過，化學(xué)炸彈獎，但具體怎么算從來沒遇到，看了一堆光催化的模擬也沒提到這個。

2、the authors may want to show spatial distributions of excited carriers to illustrate whether there will form interlayer or intralayer excitons.
我給出了cbm vbm的電荷，位于不同層，應(yīng)該是層間躍遷。我沒考慮激子效應(yīng)算光學(xué)，為何審稿問這個激子是層間還是層內(nèi)怎么證明？是要通過算gw+bse來畫vbm cbm？

3、from the manuscript, it is not clear whether the authors calculated the redox potentials or not? if authors are comparing the redox potentials with the cbm and vbm values, then they should note that cbm and vbm levels do not correspond to the redox potentials. it is advised to perform either the redox potential calculations (instead of comparing the cbm and vbm values) or mention explicitly that the results in fig. 4 cannot be useful for the experimentalists.
水的redox level ph=0 是確定的，我的cvm vbm是以真空能級為參考。不太明白審稿什么意思？

謝謝！

[ Last edited by calos818 on 2020-7-27 at 20:14 ] 返回小木蟲查看更多