2019
DOI: 10.1039/c8ta10497b
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A boron-interstitial doped C2N layer as a metal-free electrocatalyst for N2 fixation: a computational study

Abstract: The B-interstitial C2N layer can be utilized as a novel metal-free electrocatalyst with high efficiency and selectivity for the NRR due to its low limiting potential and significant suppressing effect on the HER.

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Cited by 183 publications
(118 citation statements)
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“…With visible‐light irradiation, the photogenerated holes in CN or BCN catalyst can be rapidly consumed by the SO 3 2− sacrificial agent in solution, and the photogenerated electrons/active *H atoms from water reduction will attack the exposed N atoms in CN to form NH 3 and concurrently generate N vacancies as the catalytic active sites for N 2 adsorption and activation,37,44,45 while the photogenerated electrons/active *H atoms will attack the active *N 2 molecules adsorbed on B (or BN pairs) active sites to realize the hydrogenation process of N 2 . On one hand, our work experimentally validates that the surface exposed active N atoms in g‐C 3 N 4 can contribute the NH 3 synthesis during the photocatalytic NRR; on the other hand, our work demonstrates that these exposed N atoms in g‐C 3 N 4 can be firmly stabilized by B‐doping to form BNC bonds, providing new catalytic active sites for high‐efficient NRR to NH 3 , experimentally supporting the reported theoretical prediction results 5,40,41…”
Section: Resultssupporting
confidence: 83%
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“…With visible‐light irradiation, the photogenerated holes in CN or BCN catalyst can be rapidly consumed by the SO 3 2− sacrificial agent in solution, and the photogenerated electrons/active *H atoms from water reduction will attack the exposed N atoms in CN to form NH 3 and concurrently generate N vacancies as the catalytic active sites for N 2 adsorption and activation,37,44,45 while the photogenerated electrons/active *H atoms will attack the active *N 2 molecules adsorbed on B (or BN pairs) active sites to realize the hydrogenation process of N 2 . On one hand, our work experimentally validates that the surface exposed active N atoms in g‐C 3 N 4 can contribute the NH 3 synthesis during the photocatalytic NRR; on the other hand, our work demonstrates that these exposed N atoms in g‐C 3 N 4 can be firmly stabilized by B‐doping to form BNC bonds, providing new catalytic active sites for high‐efficient NRR to NH 3 , experimentally supporting the reported theoretical prediction results 5,40,41…”
Section: Resultssupporting
confidence: 83%
“…Several recent theoretical calculations studies reveal that B‐doping can effectively regulate the electronic structure of g‐C 3 N 4 , thus facilitating the photocatalytic NRR activity for high‐efficiency NH 3 production 5,40. Moreover, B sites (or BN pairs) have been proven to be the catalytic active sites for N 2 adsorption and activation 8,41,42. In this work, the nitrogen temperature programmed desorption (N 2 ‐TPD) measurements were performed to experimentally confirm the N 2 adsorption on BNC active sites in g‐C 3 N 4 .…”
Section: Resultsmentioning
confidence: 91%
“…The Δ E N2‐adsorption ranging from −0.3 to −0.6 eV is comparable to the adsorption energies of CO 2 with commonly used industrial sorbents, indicating that N 2 can be effectively physisorbed on the surface. On the other hand, the moderate Δ G NH3‐desorption under 1 eV is lower than these most active catalysts that were predicted based on theoretical design . Numerous calculations combined with experimental works also implied that the ammonia desorption with barrier over 1 eV can proceed in the acidic solution .…”
Section: Resultsmentioning
confidence: 92%
“…Recent theoretical studies also shed light on the use of boron nitride, carbon nitride and graphyne as the non‐metal electro(photo)catalyst or as the substrate to support transition metal for N 2 fixation. We note that the predicted overpotential for Ti 2 /P (Sc 2 /P) is comparable to that for Mo‐supported BN and B‐doped C 2 N or C 3 N 4 , while the overpotential needed for Fe 2 /P is close to that for Mo 2 dimer anchored C 2 N monolayer …”
Section: Figurementioning
confidence: 62%