【摘 要】
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At present,scientists have studied the nitrobenzene adsorption on the surface of the cluster aboutthe copper,silver and gold in the experiment,[1,2,3] however,the specific adsorption mechanism isnot v
【机 构】
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School of Chemistry and Materials Science,Shanxi Normal University
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At present,scientists have studied the nitrobenzene adsorption on the surface of the cluster aboutthe copper,silver and gold in the experiment,[1,2,3] however,the specific adsorption mechanism isnot very clear.In this article,we study the PhNO2/M104(111)(M=Cu,Ag,Au)adsorption systems.All calculations were performed at DFT level of theory and were carried out with the CP2Kprogram.We divided the adsorption position into boundary adsorption and face adsorption site.Theadsorption energies calculated indicate the boundary site is the favored adsorption site.In order tounderstand the adsorption mechanism,the geometrical parameters of the PhNO2/M104(111)(M=Cu,Ag,Au)adsorption systems have analyzed in detail.We found that the C—C bonds variation issmall,the C—N bond decreases and the N—O bonds are stretching in all bonds.The changingprocess of PhNO2 on Cu104(111)is same as Au104(111),however,is different from Ag104(111).Incopper and gold clusters,two N—O bonds stretch is distinctively different,while two N—O bondsstretch is almost same in silver clusters.Therefore,we think that the nitrobenzene is first reduced toPhNO on copper and gold clusters.[2,3] The adsorption mechanism is also explained by the projecteddensity of state(PDOS)and orbital analysis here.
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