Abstract
An atom superposition and electron delocalization molecular orbital theory has been applied to the N2 chemisorption on the Cr(110) surface. The results show that N2 chemisorbs parallely on the fourfold site with N-N axis parallel to the (110) direction. In contrast to the traditional sigma donation and pi weak-back-bonding concepts, the N2 chemisorption on Cr(110) has both 3 sigma g and 1 pi u donations of 0.97 and 0.54 electrons, respectively. Meanwhile, the back-bonding to the 1 pi g orbital increases to 1.83 electrons. Both these factors result in the fact that the horizontal orientation is favoured over the vertical orientation. Furthermore, the N-N bond length stretches 17%, the N-N bond order decreases to below 1, and the dissociation barrier is only about 0.15 eV. This indicates that the pi -bonded alpha -N2 is a precursor to the dissociation adsorption.
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