T heoretica l Study ( DFT) Of G as Adsorption On Nano Metal Crystal

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;Ni,C u are from the cubic type with fill ed Centered faces (FCC ) and Zinc form close-packed hex agonal.Dia meter of metal particl es Ni,Cu,Zn is ۰.۲۴۹ ,۰.۲۵۶ and۰. ۲۶۶nm resp ectively[۱].C onsidering ۴ atoms per each unit cell for nic kel , copper and zinc nanoparticles, the adsorption in these metals has been assessed and their thermody namic functions and abs orption power[۲] have been discuss ed. Based on what has been mention ed in the ref erence[۳], chemical absorption decreases along with the series of inter mediate elem ents. At the beginning of the elements series, chemical absorption bonds are so strong that cannot be br oken easily, and at th e end of the series they are so weak that cannot be s haped adequately for th e proper spe ed of the covered surf ace. Therefo re the opti mum state can be observ ed at the middle of the elements series. In this page, we determinated effec ts of changing nano m etal crystal on the bi nding energy of hydrogenadsorption.by hydrogen adsorp tion modeling gas molecule adsorption on Ni , Cu and Zn m etals.

کلیدواژه ها:

Adsorption ، Hydrogen ، Nano- Metal Crystal ، Adsorption Energy