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Spin Polarization-I...
Spin Polarization-Induced Facile Dioxygen Activation in Boron-Doped Graphitic Carbon Nitride
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- Cao, Xinrui (författare)
- Xiamen Univ, Inst Theoret Phys, Dept Phys, Xiamen 361005, Peoples R China.;Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China.
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- Shen, Jiacai (författare)
- Xiamen Univ, Inst Theoret Phys, Dept Phys, Xiamen 361005, Peoples R China.
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- Li, Xiao-Fei (författare)
- Univ Elect Sci & Technol China, Sch Optoelect Sci & Engn, Chengdu 610054, Sichuan, Peoples R China.
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- Luo, Yi, 1965- (författare)
- KTH,Teoretisk kemi och biologi
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Xiamen Univ, Inst Theoret Phys, Dept Phys, Xiamen 361005, Peoples R China;Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China. Xiamen Univ, Inst Theoret Phys, Dept Phys, Xiamen 361005, Peoples R China. (creator_code:org_t)
- 2020-11-11
- 2020
- Engelska.
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Ingår i: ACS Applied Materials and Interfaces. - : American Chemical Society (ACS). - 1944-8244 .- 1944-8252. ; 12:47, s. 52741-52748
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Dioxygen (O-2) activation is a vital step in many oxidation reactions, and a graphitic carbon nitride (g-C3N4) sheet is known as a famous semiconductor catalytic material. Here, we report that the atomic boron (B)-doped g-C3N4 (B/g-C3N4) can be used as a highly efficient catalyst for O-2 activation. Our first-principles results show that O-2 can be easily chemisorbed at the B site and thus can be highly activated, featured by an elongated O-O bond (similar to 1.52 angstrom). Interestingly, the O-O cleavage is almost barrier free at room temperatures, independent of the doping concentration. It is revealed that the B atom can induce considerable spin polarization on B/g-C3N4, which accounts for O-2 activation. The doping concentration determines the coupling configuration of net-spin and thus the magnitude of the magnetism. However, the distribution of net-spin at the active site is independent of the doping concentration, giving rise to the doping concentration-independent catalytic capacity. The unique monolayer geometry and the existing multiple active sites may facilitate the adsorption and activation of O-2 from two sides, and the newly generated surface oxygen-containing groups can catalyze the oxidation coupling of methane to ethane. The present findings pave a new way to design g-C3N4-based metal-free catalysts for oxidation reactions.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- first-principles calculations
- graphitic carbon nitride sheet
- boron doping
- dioxygen activation
- spin polarization
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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