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Citation: Zheng Xiaoming, Wu Yue, Cao Peilin*. THEORETICAL STUDY OF NH₃ CHEMISORBED ON Ni(111) SURFACE[J]. Acta Physico-Chimica Sinica, ;1988, 4(06): 624-628. doi: 10.3866/PKU.WHXB19880611 shu

THEORETICAL STUDY OF NH₃ CHEMISORBED ON Ni(111) SURFACE

1.
浙江大学物理系

Received Date: 16 August 1987
Available Online: 15 December 1988

The chemisorption of NH_3 on Ni(111) surface has been studied by X_a-DV method. Total energies, ground states, charges transfer and total densities of states are calculated for ontop and three-fold sites respectively, The results show that NH_3 tends to adsorb on on-top site and not to adsorb on three-fold site. The interaction between NH_3 and Ni(111)is mainly due to the mixture of the lone-pair orbital 3a_1 of NH_3 and the 4s orbital of Ni. Charge transfer from bonding orbitals to anti-bonding orbitals causes the activation of NH_3. The interaction between intermediate NH and Ni(111) surface inccluded in our calculations shows that the NH adsorbed on Ni(111) is much stronger than that of NH_3. So that the step NH_(ad)+2H_(ad)→NH_(3ad) needs much more energy on Ni(111) surface than that of on Fe surface. The difficulty of the NH_3 formation on Ni(111) surface is another possibel reason of why Ni is not a od catalyst for NH_3 synthese.
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THEORETICAL STUDY OF NH3 CHEMISORBED ON Ni(111) SURFACE

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通讯作者: 陈斌, bchen63@163.com

THEORETICAL STUDY OF NH₃ CHEMISORBED ON Ni(111) SURFACE