Th eoretical S tudy of acetylene Adsorption Energy o n Nano M etal Crys tal

Interm ediate meta ls play a major role in catalytic processes and facilitate c hemical rea ctions by ab sorbing substances on their surface. Diversity in the adsorption phenomena ,high expenses and need to the repeatability of the process explain the reason of using calculative chemical approaches with less expenses,repeatability and high precision.M ost metals have a close array in solid state; Cu,Ag and Au are from the cubic ty pe with filled Centered faces (FCC).Diameter of metal particles Cu,A g,Au is ۰. ۲۵۶,۰.۲۸۹ and۰.۲۸۸ nm respectively[۱]. Considering ۴ atoms per each unit cell fo r copper,silv er and gold nanoparticles, the adso rption in the se metals has been asses sed and their thermodynamic functions and abs orption pow er[۲] have been discus sed. Based on what has been m entioned in the reference[۳], chemical absorp tion decreases along with the serie s of intermediate elements. At the beginning of the elements series, chemical absorption bonds are so str ong that cannot be bro ken easily, a nd at the end of the series they are so weak that cannot be shaped adequately for the proper spe ed of the co vered surfa ce. Theref ore the optimum state can be ob served at th e middle o f the elements series. I n this page, we determi nated effects of changing nano met al crystal in order to co mpare them in columns on the bin ding energy of acetyl ene adsorption .by acetylene adsorp tion modeling gas molecule adsorption on Cu ,Ag and Au metals.

کلیدواژه ها:

Adsorption ، acet ylene ، Nano - Metal Crys tal ، Adsorption Energy