Bibliographic Details
| Title: |
Kinetic energy of structural protons in silica xerogels |
| Authors: |
Moreh, R.1 moreh@bgu.ac.il, Nemirovsky, D.2, Zabicky, J.3 |
| Source: |
Surface Science. Jul2012, Vol. 606 Issue 13/14, p1088-1092. 5p. |
| Subjects: |
Chemical kinetics, Xerogels, Protons, Silica, Chemical structure, Force & energy, Silanols |
| Abstract: |
Abstract: The kinetic energies of the protons in the silanol groups (Si–OH units) of silica xerogels were deduced by ab initio calculations using the basis set mp2/6-311G**. The silanol groups were simulated using the Si(OH)4 unit. The calculated result of the H-kinetic energy was found to be 150meV, which is ~50% smaller than a recently reported experimental value for porous silica xerogels. For comparison, the same calculations of the proton kinetic energies of other H-containing molecules such as H2O and CH4 (being also ~150meV) were found to be in excellent agreement with measurements. Possible reasons for the huge deviations in the case of the silanols are discussed. [Copyright &y& Elsevier] |
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| Database: |
Engineering Source |
