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Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes |
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| Authors: | Sarawut Tontapha Vithaya Ruangpornvisuti Banchob Wanno |
| Institution: | 1. Center of Excellence for Innovation in Chemistry and Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150, Thailand 2. Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand |
| Abstract: | The adsorption of CO onto Ni-doped boron nitride nanotubes (BNNTs) was investigated using density functional theory at the B3LYP/LanL2DZ level of theory. The structures of the Ni-doped BNNTs and their CO-adsorbed configurations were obtained. It was found that the strength of adsorption of CO onto Ni-doped perfect BNNTs is higher than that on defective BNNTs. The electronic properties of all of the adsorption configurations of CO on Ni-doped BNNTs are reported. The optimized structures of CO adsorption on Ni-doped BNNTs |
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