O484.1 99010388等离子体增强热丝CVD法生长cBN薄膜中的衬底效应=Substrate effects in the formation of c—BNsynthesis by plasma assisted hot—filamentchemical vapour deposition[刊,中]/陈光华,严辉(北京工业大学应用物理系.北...O484.1 99010388等离子体增强热丝CVD法生长cBN薄膜中的衬底效应=Substrate effects in the formation of c—BNsynthesis by plasma assisted hot—filamentchemical vapour deposition[刊,中]/陈光华,严辉(北京工业大学应用物理系.北京(100022)),张兴旺。展开更多
Poly（silanylenediethynylanthracene） （PSDEA） exhibits a hole-transporting ability experimentally. In order to simulate the property of PSDEA, a series of silanylenediethynylanthracene oligomers were designed. The s...Poly（silanylenediethynylanthracene） （PSDEA） exhibits a hole-transporting ability experimentally. In order to simulate the property of PSDEA, a series of silanylenediethynylanthracene oligomers were designed. The structures of these oligomers were optimized by using density function theory at B3LYP/6-31G（d） level. The energy gaps of the oligomers decrease with the increase in the chain length. The energy gaps of the oligomers also decrease in the presence of the electron-withdrawing group on the anthracene ring. The 13C chemical shifts and nucleus independent chemical shifts （NICS） at the anthracene ring center in the oligomers were calculated at B3LYP/6-31G level. The chemical shifts of the carbon atoms connected with the nitryl group changed upfield, compared with those of the carbon atoms without the nitryl group. The aromaticity at the anthracene ring center decreases in the presence of the electron-withdrawing group, whereas increases with the increase in the number of the silanylene units. The most sensitive location for calculating the NICS values is 0.1 nm above the anthracene plane.展开更多
The design of efficient Ru-based electrocatalysts with high intrinsic activities for acidic water oxidation is highly desirable and challenging for water splitting in proton exchange membrane electrolyzers.Here,for th...The design of efficient Ru-based electrocatalysts with high intrinsic activities for acidic water oxidation is highly desirable and challenging for water splitting in proton exchange membrane electrolyzers.Here,for the first time,we engineer the charge density of Ru(IV)by creating tensile strains in the RuO2 shell of Ru@RuO2 core-shell nanoparticles,viz.Ru@RuO2-L.High-resolution spectroscopic characterizations confirm the presence of av.6%tensile strain in Ru-O bonds,which results in an effective reduction of the Ru(IV)charge density.The resultant Ru^X+(4<X<5)active sites greatly accelerate the oxygen evolution reaction(OER)in an acidic electrolyte,leading to a remarkably low overpotential of 191 mV at 10 mA cm^-2.These values are lower than those for the benchmark RuO2 catalyst and are also among the lowest for efficient Ru-based electrocatalysts reported thus far.The specific activity and mass activity are also greatly enhanced 4.2-fold and 17.7-fold compared to those of RuO2,respectively.The acidic OER activity improvement is ascribed to the lowered adsorption energy of*OOH,owing to the reduced charge density of Ru(IV),and the rapid charge transport owing to the Ru core.Ru@RuO2-L also demonstrates high feasibility as the anode catalyst for the overall water splitting in acidic media.展开更多
During the past two decades, the exhibition industry in China has been developing rapidly and has become an important part of the modern service industry, particularly the agglomeration characteristics of exhibition e...During the past two decades, the exhibition industry in China has been developing rapidly and has become an important part of the modern service industry, particularly the agglomeration characteristics of exhibition enterprises highlighted on the regional scale. Although the development of theoretical research on the western exhibition industry has taken place over time, the spatial perspective has not been at the centre of attention so far. This paper aims to fill this gap and report on the agglomeration characteristics of exhibition enterprises and their influential factors. Based on data about exhibition enterprises in the Pearl River Delta(PRD) during 1991–2013, using the Ripley K function analysis and kernel density estimation, this research identifies that: 1) the exhibition enterprise on the regional scale is significantly characterized by spatial agglomeration, and the agglomeration density and scale are continuously increasing; 2) the spatial pattern of agglomeration has developed from a single-center to multi-center form. Meanwhile, this paper profiles the factors influencing the spatial agglomeration of exhibition enterprises by selecting the panel data of nine cities in the PRD in 1999, 2002, 2006 and 2013. The results show that market capacity, urban informatization level and exhibition venues significantly influence the location choice of exhibition enterprises. Among them, the market capacity is a variable that exerts a far greater impact than other factors do.展开更多
The conversion of inert N_(2)and CO_(2)into urea by electrocatalytic technology not only reduces the cost of urea synthesis in future,but also alleviatesthe environmental pollution problem caused by carbon emission in...The conversion of inert N_(2)and CO_(2)into urea by electrocatalytic technology not only reduces the cost of urea synthesis in future,but also alleviatesthe environmental pollution problem caused by carbon emission in traditional industrial production.However,facing downside factors such as strong competitive reactions and unclear reaction mechanism,the design of high-performance urea catalysts is imminent.This study demonstrates that W_(18)O_(49)system doped heteronuclear metals(TM=Fe,Co,Ni)can effectively solve the problem of competitive adsorption between N_(2)and CO_(2)and realize the co-adsorption of N_(2)and CO_(2)at diverse sites.Their theoretical limiting voltages for urea production on TM-W_(18)O_(49)(TM=Fe,Co,Ni)systems are-0.46 V,-0.42 V and-0.52 V,respectively.The results are all lower than that of the contrastive voltage in pristine W_(18)O_(49)system(-0.91 V),further indicating the rationality and necessity of single-atom doped strategy for the co-reduction of two molecules.Specially,Co-W_(18)O_(49)can theoretically inhibit the side reactions of NRR,CO_(2)RR,and HER,which deserve future experimental exploration in future.The study suggests that doping heteronuclear metal into transition metal oxides is a feasible scheme to solve competitive adsorption and improve catalytic performance.展开更多
文摘O484.1 99010388等离子体增强热丝CVD法生长cBN薄膜中的衬底效应=Substrate effects in the formation of c—BNsynthesis by plasma assisted hot—filamentchemical vapour deposition[刊,中]/陈光华,严辉(北京工业大学应用物理系.北京(100022)),张兴旺。
文摘Poly（silanylenediethynylanthracene） （PSDEA） exhibits a hole-transporting ability experimentally. In order to simulate the property of PSDEA, a series of silanylenediethynylanthracene oligomers were designed. The structures of these oligomers were optimized by using density function theory at B3LYP/6-31G（d） level. The energy gaps of the oligomers decrease with the increase in the chain length. The energy gaps of the oligomers also decrease in the presence of the electron-withdrawing group on the anthracene ring. The 13C chemical shifts and nucleus independent chemical shifts （NICS） at the anthracene ring center in the oligomers were calculated at B3LYP/6-31G level. The chemical shifts of the carbon atoms connected with the nitryl group changed upfield, compared with those of the carbon atoms without the nitryl group. The aromaticity at the anthracene ring center decreases in the presence of the electron-withdrawing group, whereas increases with the increase in the number of the silanylene units. The most sensitive location for calculating the NICS values is 0.1 nm above the anthracene plane.
文摘The design of efficient Ru-based electrocatalysts with high intrinsic activities for acidic water oxidation is highly desirable and challenging for water splitting in proton exchange membrane electrolyzers.Here,for the first time,we engineer the charge density of Ru(IV)by creating tensile strains in the RuO2 shell of Ru@RuO2 core-shell nanoparticles,viz.Ru@RuO2-L.High-resolution spectroscopic characterizations confirm the presence of av.6%tensile strain in Ru-O bonds,which results in an effective reduction of the Ru(IV)charge density.The resultant Ru^X+(4<X<5)active sites greatly accelerate the oxygen evolution reaction(OER)in an acidic electrolyte,leading to a remarkably low overpotential of 191 mV at 10 mA cm^-2.These values are lower than those for the benchmark RuO2 catalyst and are also among the lowest for efficient Ru-based electrocatalysts reported thus far.The specific activity and mass activity are also greatly enhanced 4.2-fold and 17.7-fold compared to those of RuO2,respectively.The acidic OER activity improvement is ascribed to the lowered adsorption energy of*OOH,owing to the reduced charge density of Ru(IV),and the rapid charge transport owing to the Ru core.Ru@RuO2-L also demonstrates high feasibility as the anode catalyst for the overall water splitting in acidic media.
基金Under the auspices of Humanities and Social Science Foundation of Ministry of Education of China(No.10YJA790047)Funding Project for Academic Human Resources Development in Beijing Union University
文摘During the past two decades, the exhibition industry in China has been developing rapidly and has become an important part of the modern service industry, particularly the agglomeration characteristics of exhibition enterprises highlighted on the regional scale. Although the development of theoretical research on the western exhibition industry has taken place over time, the spatial perspective has not been at the centre of attention so far. This paper aims to fill this gap and report on the agglomeration characteristics of exhibition enterprises and their influential factors. Based on data about exhibition enterprises in the Pearl River Delta(PRD) during 1991–2013, using the Ripley K function analysis and kernel density estimation, this research identifies that: 1) the exhibition enterprise on the regional scale is significantly characterized by spatial agglomeration, and the agglomeration density and scale are continuously increasing; 2) the spatial pattern of agglomeration has developed from a single-center to multi-center form. Meanwhile, this paper profiles the factors influencing the spatial agglomeration of exhibition enterprises by selecting the panel data of nine cities in the PRD in 1999, 2002, 2006 and 2013. The results show that market capacity, urban informatization level and exhibition venues significantly influence the location choice of exhibition enterprises. Among them, the market capacity is a variable that exerts a far greater impact than other factors do.
基金The authors gratefully acknowledge financial support from the Youth Development Foundation of Jilin Province(No.20230508183RC)the National Natural Science Foundation of China(No.22403014,No.21673036)+2 种基金the China Postdoctoral Science Foundation(No.2023M730539,No.2024T170121)the Fundamental Research Funds for the Central Universities(No.2412022ZD050,No.2412023QD012)Some computations were carried out on TianHe-2 at LvLiang Cloud Computing Center of China.
文摘The conversion of inert N_(2)and CO_(2)into urea by electrocatalytic technology not only reduces the cost of urea synthesis in future,but also alleviatesthe environmental pollution problem caused by carbon emission in traditional industrial production.However,facing downside factors such as strong competitive reactions and unclear reaction mechanism,the design of high-performance urea catalysts is imminent.This study demonstrates that W_(18)O_(49)system doped heteronuclear metals(TM=Fe,Co,Ni)can effectively solve the problem of competitive adsorption between N_(2)and CO_(2)and realize the co-adsorption of N_(2)and CO_(2)at diverse sites.Their theoretical limiting voltages for urea production on TM-W_(18)O_(49)(TM=Fe,Co,Ni)systems are-0.46 V,-0.42 V and-0.52 V,respectively.The results are all lower than that of the contrastive voltage in pristine W_(18)O_(49)system(-0.91 V),further indicating the rationality and necessity of single-atom doped strategy for the co-reduction of two molecules.Specially,Co-W_(18)O_(49)can theoretically inhibit the side reactions of NRR,CO_(2)RR,and HER,which deserve future experimental exploration in future.The study suggests that doping heteronuclear metal into transition metal oxides is a feasible scheme to solve competitive adsorption and improve catalytic performance.
