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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

ÆäÖеڶþ¸öÎÊÌâ»îÐÔ̿Ҳ´æÔÚÄÜ´øenergy gapÂ𣿵ÚÈý¸öÎÊÌâ Îҵķ´Ó¦ÌåϵÊÇÆø-¹Ì̬µÄ´æÔÚÈܼÁ»¯Ð§Ó¦solvationÂ𣿵ÚËĸöÎÊÌâ enthalpy of formationÓëÁ½ÕßÖ®¼äµÄÎü¸½ÄÜ´æÔÚʲô¹ØÏµ£¿Óеã¶ù㣬ϣÍû´óÀÐÃǰïæ¿´¿´Õ⼸¸öÎÊÌâÔõô½â¾ö£¬ÔÚ´Ëл¹ý£¬²»Ê¤¸Ð¼¤~
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