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【悬赏金币】回答本帖问题，作者格桑花开了将赠送您 266 个金币

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至尊木虫 (著名写手)

应助: 16 (小学生)
金币: 13341.8
散金: 713
红花: 11
帖子: 2538
在线: 377.3小时
虫号: 2485976
注册: 2013-05-28
专业: 能源化工

[求助] 大佬们帮忙看看审稿人的这几条意见是什么意思？

楼主文章中考察了制备的碳材料上的含氧官能团与VOCs之间的相互作用，文章中加了一部分DFT计算（不同官能团与VOCs之间的吸附能），审稿人提出了如下问题：

1. There is no connection between experimental and theory results. Authors should perhaps compare the experimental FT-IR with the theoretical vibrational frequencies of the modeled surface.
2. Several detailed quantum chemical descriptors are missing. Authors should all the global reactivity descriptors and explain how the energy gap varies with the adsorption of the pollutants.
3. How about the theoretical influence of solvation on the pollutant adsorption and how it is related to the experimental results
4. Because temperature is involved, authors should investigate the thermochemical properties such change in free energy and the enthalpy of formation of the (AC + pollutant) complex

其中第二个问题活性炭也存在能带energy gap吗？第三个问题我的反应体系是气-固态的存在溶剂化效应solvation吗？第四个问题 enthalpy of formation与两者之间的吸附能存在什么关系？有点儿懵