Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds

被引:9
作者
Villanueva-Mejia, Francisco [1 ]
Navarro-Santos, Pedro [1 ,2 ]
Ludwig Rodriguez-Kessler, Peter [3 ]
Herrera-Bucio, Rafael [1 ]
Luis Rivera, Jose [4 ]
机构
[1] Univ Michoacana, Inst Invest Quim Biol, Francisco J Mugica,S-N, Morelia 58030, Michoacan, Mexico
[2] Univ Michoacana, Lab Comp Alto Desempeno, CONACYT, Edif B-1,Ciudad Univ,Francisco J Mugica,S-N, Morelia 58030, Michoacan, Mexico
[3] Ctr Invest & Estudios Avanzados, Dept Fis Aplicada, Unidad Merida, Km 6 Antigua Carretera Progreso,Apdo Postal 73, Merida 97310, Yucatan, Mexico
[4] Univ Michoacana, Fac Ingn Quim, Francisco J Mugica,S-N, Morelia 58030, Michoacan, Mexico
关键词
boron nitride nanoribbons; Fukui functions; thiophene; DBT; 4; 6-DMDBT; DUAL DESCRIPTOR; DEEP DESULFURIZATION; ELECTRONIC-STRUCTURE; CHEMICAL-REACTIVITY; HALF-METALLICITY; DIBENZOTHIOPHENE; NANOTUBES; ADSORPTION; POLYMER; BANDGAP;
D O I
10.3390/nano9030452
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The electronic and reactivity properties of carbon doped (C-doped) boron nitride nanoribbons (BNNRs) as a function of the carbon concentration were investigated in the framework of the density functional theory within the generalized gradient approximation. We found that the main routes to stabilize energetically the C-doped BNNRs involve substituting boron atoms near the edges. However, the effect of doping on the electronic properties depends of the sublattice where the C atoms are located; for instance, negative doping (partial occupations of electronic states) is found replacing B atoms, whereas positive doping (partial inoccupation of electronic states) is found when replacing N atoms with respect to the pristine BNNRs. Independently of the even or odd number of dopants of the C-doped BNNRs studied in this work, the solutions of the Kohn Sham equations suggest that the most stable solution is the magnetic one. The reactivity of the C-doped BNNRs is inferred from results of the dual descriptor, and it turns out that the main electrophilic sites are located near the dopants along the C-doped BNNRs. The reactivity of these nanostructures is tested by calculating the interaction energy between undesirable organosulfur compounds present in oil fuels on the C-doped BNNRs, finding that organosulfur compounds prefer to interact over nanosurfaces with dopants substituted on the B sublattice of the C-doped BNNRs. Most importantly, the selective C doping on the BNNRs offers the opportunity to tune the properties of the BNNRs to fit novel technological applications.
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页数:15
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