The aim of the study is to investigate the absorption laws of nitrogen, phosphorus, and potassium, and proper nitrogen application in Chuanxiangyou 9838 under no-tillage cultivation. Five nitrogen application treatmen...The aim of the study is to investigate the absorption laws of nitrogen, phosphorus, and potassium, and proper nitrogen application in Chuanxiangyou 9838 under no-tillage cultivation. Five nitrogen application treatments were designed to analyze the absorption laws of N, P and K, and to discuss the effects of different N fertilizer application amounts on yield and yield composition factors of Chuanxiangyou 9838. The results showed that gross nutrient absorption in Chuanxiangyou 9838 was greatly varied at different developmental stages under rice-rape rotation with no-tillage. The maximum N absorption in Chuanxiangyou 9838 appeared at jointing stage followed by heading stage, thirdly the tillefing stage ; the P absorption in Chuanxiangyou 9838 presented the consecutively slight increase during seedling stage and mature stage ; the K absorption in Chuanxiangyou 9838 was mainly conducted from jointing stage to heading stage, during which K absorption accounts for 73.4% of the total absorption in whole developmental stage. Consequently, N fertilizer should be applied earlier ( before jointing stage), P fertilizer is suitable as base fertilizer and application of K fertilizer should be preferably conducted at early-middle period. When the yield reached 11 t/hm^2, the optimal N application amount in Chuanxiangyou 9838 was about 165 kg/hm^2.展开更多
The effluent from phenyl acetic acid (PhCH2COOH) production process can betreated with NDA-999 macroporous polymeric adsorbent with about 100% removalefficiency of PhCH2COOK benzyl alcohol (PhCH2OH)and benzaldehyde (P...The effluent from phenyl acetic acid (PhCH2COOH) production process can betreated with NDA-999 macroporous polymeric adsorbent with about 100% removalefficiency of PhCH2COOK benzyl alcohol (PhCH2OH)and benzaldehyde (PhCHO) aswell as the decrease in Total Organic Carbon (TOC)from 4691mg/l to <300mg/L. 3. 7kgPhCH2COOH and 120kg NaCl will be recovered from per m3 wastewater and theadsorbent can be reused after being regenerated by NaOH aqueous solution andmethanol. Good economic, social and environmental results can be achieved with thismethod.展开更多
Graphite-like carbon nitride (g-C3N4) based heterostrutures has attracted intensive attention due to their prominent photocatalytic performance. Here, we explore the g-CaN4/SnS2 coupling effect on the electronic str...Graphite-like carbon nitride (g-C3N4) based heterostrutures has attracted intensive attention due to their prominent photocatalytic performance. Here, we explore the g-CaN4/SnS2 coupling effect on the electronic structures and optical absorption of the proposed g-CaN4/SnS2 heterostructure through performing extensive hybrid functional calculations. The obtained geometric structure, band structures, band edge positions and optical absorptions clearly reveal that the g-C3N4 monolayer weakly couples to SnS2 sheet, and forms a typical van der Waals heterojunction. The g-C3N4/SnS2 heterostructure can effectively harvest visible light, and its valence band maximum and conduction band minimum locate in energetically favorable positions for both water oxidation and reduction reactions. Remarkably, the charge transfer from the g-C3N4 monolayer to SnS2 sheet leads to the built-in interface polarized electric field, which is desirable for the photogenerated carrier separation. The built-in interface polarized electric field as well as the nice band edge alignment implys that the g-CaN4/SnS2 heterostructure is a promising g-CaN4 based water splitting photocatalyst with good performance.展开更多
Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene (C59B) and zinc porphine (ZnF), namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional th...Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene (C59B) and zinc porphine (ZnF), namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional theory calculation at wB97XD/6-31G(d) level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudobonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C59B-ZnP complex, but be broken in C59B-ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.展开更多
The protonation effects on one- and two-photon absorption properties of an octupolar molecule TA with 1,3,5-triazine core and pyrrole electron-donating end-groups have been studied at hybrid density functional theory ...The protonation effects on one- and two-photon absorption properties of an octupolar molecule TA with 1,3,5-triazine core and pyrrole electron-donating end-groups have been studied at hybrid density functional theory level. A computational scheme is developed to simulate a proton attached to an atom. The numerical results show that large changes in both one- and two-photon absorption properties are observed when the compound is transformed from neutral to threefold protonated states. When the compound is protonated, more charge transfer states appear and the absorption band has a red-shift. Furthermore, the two-photon absorption cross-section is largely enhanced. The theoretical calculations demonstrate the protonation effect on promoting the intramolecular charge transfer strength. The results present qualitative agreement with the experimental observations. A two-photon absorption switch with the compound TA based on the protonation effect is proposed.展开更多
基金Project of Scientific and Technical Supporting Programs (2006AD05B06)Key Technologies Research and Development Program of Sichuan Province during the 10th Five-year Plan During the 11th Five-year Plan(2006YZGG-28)the project from International Plant Nutrition Institute (IPNI)~~
文摘The aim of the study is to investigate the absorption laws of nitrogen, phosphorus, and potassium, and proper nitrogen application in Chuanxiangyou 9838 under no-tillage cultivation. Five nitrogen application treatments were designed to analyze the absorption laws of N, P and K, and to discuss the effects of different N fertilizer application amounts on yield and yield composition factors of Chuanxiangyou 9838. The results showed that gross nutrient absorption in Chuanxiangyou 9838 was greatly varied at different developmental stages under rice-rape rotation with no-tillage. The maximum N absorption in Chuanxiangyou 9838 appeared at jointing stage followed by heading stage, thirdly the tillefing stage ; the P absorption in Chuanxiangyou 9838 presented the consecutively slight increase during seedling stage and mature stage ; the K absorption in Chuanxiangyou 9838 was mainly conducted from jointing stage to heading stage, during which K absorption accounts for 73.4% of the total absorption in whole developmental stage. Consequently, N fertilizer should be applied earlier ( before jointing stage), P fertilizer is suitable as base fertilizer and application of K fertilizer should be preferably conducted at early-middle period. When the yield reached 11 t/hm^2, the optimal N application amount in Chuanxiangyou 9838 was about 165 kg/hm^2.
文摘The effluent from phenyl acetic acid (PhCH2COOH) production process can betreated with NDA-999 macroporous polymeric adsorbent with about 100% removalefficiency of PhCH2COOK benzyl alcohol (PhCH2OH)and benzaldehyde (PhCHO) aswell as the decrease in Total Organic Carbon (TOC)from 4691mg/l to <300mg/L. 3. 7kgPhCH2COOH and 120kg NaCl will be recovered from per m3 wastewater and theadsorbent can be reused after being regenerated by NaOH aqueous solution andmethanol. Good economic, social and environmental results can be achieved with thismethod.
基金This work is supported by the National Key Basic Research Program (No.2014CB921101), the National Natural Science Foundation of China (No.21503149, No.21273208, and No.21473168), the PhD foundation of Tianjin Normal University (No.52XBI408), and the Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology. Jing Huang thanks the Natural Science Foundation of the Anhui Higher Education Institutions (No.KJ2016A144) and the Natural Science Foundation of Anhui Province (No.1408085QB26). Computational resources have been provided by CAS, Shanghai and USTC Supercomputer Centers.
文摘Graphite-like carbon nitride (g-C3N4) based heterostrutures has attracted intensive attention due to their prominent photocatalytic performance. Here, we explore the g-CaN4/SnS2 coupling effect on the electronic structures and optical absorption of the proposed g-CaN4/SnS2 heterostructure through performing extensive hybrid functional calculations. The obtained geometric structure, band structures, band edge positions and optical absorptions clearly reveal that the g-C3N4 monolayer weakly couples to SnS2 sheet, and forms a typical van der Waals heterojunction. The g-C3N4/SnS2 heterostructure can effectively harvest visible light, and its valence band maximum and conduction band minimum locate in energetically favorable positions for both water oxidation and reduction reactions. Remarkably, the charge transfer from the g-C3N4 monolayer to SnS2 sheet leads to the built-in interface polarized electric field, which is desirable for the photogenerated carrier separation. The built-in interface polarized electric field as well as the nice band edge alignment implys that the g-CaN4/SnS2 heterostructure is a promising g-CaN4 based water splitting photocatalyst with good performance.
文摘Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene (C59B) and zinc porphine (ZnF), namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional theory calculation at wB97XD/6-31G(d) level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudobonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C59B-ZnP complex, but be broken in C59B-ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.
文摘The protonation effects on one- and two-photon absorption properties of an octupolar molecule TA with 1,3,5-triazine core and pyrrole electron-donating end-groups have been studied at hybrid density functional theory level. A computational scheme is developed to simulate a proton attached to an atom. The numerical results show that large changes in both one- and two-photon absorption properties are observed when the compound is transformed from neutral to threefold protonated states. When the compound is protonated, more charge transfer states appear and the absorption band has a red-shift. Furthermore, the two-photon absorption cross-section is largely enhanced. The theoretical calculations demonstrate the protonation effect on promoting the intramolecular charge transfer strength. The results present qualitative agreement with the experimental observations. A two-photon absorption switch with the compound TA based on the protonation effect is proposed.