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Citation: Yu Hengtai*, Ding Yu, Cui Changxin. A THEORETICAL STUDY OF THE CHEMISORPTION OF NH₃ ON Ni (111) SURFACES[J]. Acta Physico-Chimica Sinica, ;1989, 5(04): 469-473. doi: 10.3866/PKU.WHXB19890417 shu

A THEORETICAL STUDY OF THE CHEMISORPTION OF NH₃ ON Ni (111) SURFACES

1.
Institute of Theoretical Chemistry; Jilin University; Changchun

Received Date: 26 November 1987
Available Online: 15 August 1989

The bonding and configuration of the chemisorption of NH_3 at the on-top and hollow sites of Ni(111) surfaces are calculated and discussd by use of MO theory and energy band theory. The results show that the density of state and crystal orbital overlap population of the adsorption state at the on-top site have superiority over those of hollow site.
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A THEORETICAL STUDY OF THE CHEMISORPTION OF NH3 ON Ni (111) SURFACES

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通讯作者: 陈斌, bchen63@163.com

A THEORETICAL STUDY OF THE CHEMISORPTION OF NH₃ ON Ni (111) SURFACES