The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calcul...The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.展开更多
Current CO2 reduction and utilization technologies suffer from high energy consuming. Thus, an energy favourable route is in urgent demanding. CO2 mineralization is theoretically an energy releasing process for CO2 re...Current CO2 reduction and utilization technologies suffer from high energy consuming. Thus, an energy favourable route is in urgent demanding. CO2 mineralization is theoretically an energy releasing process for CO2 reduction and utilization, but an approach to recovery this energy has so far remained elusive. For the first time, here we proposed the principle of harvesting electrical energy directly from CO2 mineralization, and realized an energy output strategz1 for CO2 utilization and reduction via a CO2-mineralization fuel cell (CMFC) system. In this system CO2 and industrial alkaline wastes were used as feedstock, and industrial valuable NaHCO3 was produced concomitantly during the electricity generation. The highest power density of this system reached 5.5 W/m2, higher than many microbial fuel cells. The maximum open circuit voltage reached 0.452 V. Moreo- ver, this system was demonstrated viable to low concentration CO2 (10%) and other carhonation process. Thus, the existing of an energy-generating and environmentally friendly strategy to utilize CO2 as a supplement to the current scenario of CO2 emis- sion control has been demonstrated.展开更多
The mass entransy and its dissipation extremum principle have opened up a new direction for the mass transfer optimization. Firstly, the emergence and development process of both the mass entransy and its dissipalion ...The mass entransy and its dissipation extremum principle have opened up a new direction for the mass transfer optimization. Firstly, the emergence and development process of both the mass entransy and its dissipalion extremum principle are reviewed. Secondly, the combination of the mass entransy dissipation extremum principle and the finite-time thermodynamics for opti- mizing the mass transfer processes of one-way isothermal mass transfer, two-way isothermal equimolar mass transfer, and iso- thermal throttling and isothermal crystallization are summarized. Thirdly, the combination of the mass entransy dissipation ex- tremum principle and the constructal theory for optimizing the mass transfer processes of disc-to-point and volume-to-point problems are summarized. The scientific features of the mass entransy dissipation extremam principle are emphasized.展开更多
In this article, we apply the Generalized Uncertainty Principle (GUP), which is consistent with quantum gravity theories to an elementary particle in a finite potential well, and study the quantum behavior in this s...In this article, we apply the Generalized Uncertainty Principle (GUP), which is consistent with quantum gravity theories to an elementary particle in a finite potential well, and study the quantum behavior in this system. The generalized Hamiltonian contains two additional terms, which are proportional to ap3 (the result of the maximum momentum assumption) and a2p4 (the result of the minimum length assumption), where a - 1/MpIc is the GUP parameter. On the basis of the work by Ali et al., we solve the generaiized Schrodinger equation which is extended to include the a2 correction term, and find that the length L of the finite potentiai well must be quantized. Then a generalization to the double-square-well potential is discussed. The result shows that all the measurable lengths especially the distance between the two potential wells are quantized in units of aolp1 in GUP scenario.展开更多
基金Project(11271121)supported by the National Natural Science Foundation of ChinaProject(11JJ2002)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(11K038)supported by Key Laboratory of Computational and Stochastic Mathematics of Ministry of Education of ChinaProject(2013GK3130)supported by the Scientific and Technological Plan of Hunan Province,China
文摘The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.
基金supported by the National Natural Science Foundation of China(Grant Nos.51254002 and 21336004)the National Basic Research Program of China(Grant No.2013BAC12B03)
文摘Current CO2 reduction and utilization technologies suffer from high energy consuming. Thus, an energy favourable route is in urgent demanding. CO2 mineralization is theoretically an energy releasing process for CO2 reduction and utilization, but an approach to recovery this energy has so far remained elusive. For the first time, here we proposed the principle of harvesting electrical energy directly from CO2 mineralization, and realized an energy output strategz1 for CO2 utilization and reduction via a CO2-mineralization fuel cell (CMFC) system. In this system CO2 and industrial alkaline wastes were used as feedstock, and industrial valuable NaHCO3 was produced concomitantly during the electricity generation. The highest power density of this system reached 5.5 W/m2, higher than many microbial fuel cells. The maximum open circuit voltage reached 0.452 V. Moreo- ver, this system was demonstrated viable to low concentration CO2 (10%) and other carhonation process. Thus, the existing of an energy-generating and environmentally friendly strategy to utilize CO2 as a supplement to the current scenario of CO2 emis- sion control has been demonstrated.
基金supported by the National Natural Science Foundation China(Grant Nos.51176203 and 10905093)
文摘The mass entransy and its dissipation extremum principle have opened up a new direction for the mass transfer optimization. Firstly, the emergence and development process of both the mass entransy and its dissipalion extremum principle are reviewed. Secondly, the combination of the mass entransy dissipation extremum principle and the finite-time thermodynamics for opti- mizing the mass transfer processes of one-way isothermal mass transfer, two-way isothermal equimolar mass transfer, and iso- thermal throttling and isothermal crystallization are summarized. Thirdly, the combination of the mass entransy dissipation ex- tremum principle and the constructal theory for optimizing the mass transfer processes of disc-to-point and volume-to-point problems are summarized. The scientific features of the mass entransy dissipation extremam principle are emphasized.
基金Supported by National Natural Science Foundation of China under Grant Nos.10865003 and 11464005
文摘In this article, we apply the Generalized Uncertainty Principle (GUP), which is consistent with quantum gravity theories to an elementary particle in a finite potential well, and study the quantum behavior in this system. The generalized Hamiltonian contains two additional terms, which are proportional to ap3 (the result of the maximum momentum assumption) and a2p4 (the result of the minimum length assumption), where a - 1/MpIc is the GUP parameter. On the basis of the work by Ali et al., we solve the generaiized Schrodinger equation which is extended to include the a2 correction term, and find that the length L of the finite potentiai well must be quantized. Then a generalization to the double-square-well potential is discussed. The result shows that all the measurable lengths especially the distance between the two potential wells are quantized in units of aolp1 in GUP scenario.