Compared chemical bonds change situation of coal surface and oxygen mole-cules before and after coal surface adsorption to three oxygen molecules,after adsorption each oxygen molecule's chemical bond got longer,but had not broken,the coal surface's chemical bonds changed a little.It proves that the coal surface adsorption to five oxygen molecules is the physical adsorption and is the multilayer adsorption according to the optimized geometry structure.The oxygen molecule's bond length that adsorbed by the side chain of coal surface changes most from 1.258 2×10 10 m to 1.316 8×10 10 m,which indicates this oxygen molecular to be the liveliest.The analysis of charge population reveals that how many electrons shift in the atom is directly proportional to the change of chemical bonds.The more electrons shift in the atom,the more molecule chemical bond changes.In the adsorption state,which is composed of coal surface and five oxygen molecules,the vibration frequency of oxygen molecules drops off,and the adsorption energy reached by calculation is 202.11 kJ/mol.
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