Abstract: A catalyst for an oxygen reduction reaction containing catalyst particles having a shell-core structure containing a PtCo alloy or a PtCoMn alloy as a core, and platinum as a shell layer. A specific plane of a face-centered cubic lattice is formed by a plurality of platinum atoms contained in the shell layer, and a lattice constant of the plane of the face-centered cubic lattice on the catalyst particle surface is 3.70 ? or more and 4.05 ? or less (in a PtCo alloy), or 3.870 ? or more and 4.10 ? or less (in a PtCoMn alloy). A catalyst design method includes a step of calculating, with respect to an orientation plane such as the plane formed by platinum atoms of the shell layer, adsorption energies for an oxygen molecule, an OH group and a water molecule by first-principles calculation based on density functional theory.

Abstract: A catalyst for an oxygen reduction reaction containing catalyst particles having a shell-core structure containing a PtCo alloy or a PtCoMn alloy as a core, and platinum as a shell layer. A specific plane of a face-centered cubic lattice is formed by a plurality of platinum atoms contained in the shell layer, and a lattice constant of the plane of the face-centered cubic lattice on the catalyst particle surface is 3.70 ? or more and 4.05 ? or less (in a PtCo alloy), or 3.870 ? or more and 4.10 ? or less (in a PtCoMn alloy). A catalyst design method includes a step of calculating, with respect to an orientation plane such as the plane formed by platinum atoms of the shell layer, adsorption energies for an oxygen molecule, an OH group and a water molecule by first-principles calculation based on density functional theory.

Abstract: A catalyst for an oxygen reduction reaction containing catalyst particles having a shell-core structure containing a PtCo alloy or a PtCoMn alloy as a core, and platinum as a shell layer. A specific plane of a face-centered cubic lattice is formed by a plurality of platinum atoms contained in the shell layer, and a lattice constant of the plane of the face-centered cubic lattice on the catalyst particle surface is 3.70 ? or more and 4.05 ? or less (in a PtCo alloy), or 3.870 ? or more and 4.10 ? or less (in a PtCoMn alloy). A catalyst design method includes a step of calculating, with respect to an orientation plane such as the plane formed by platinum atoms of the shell layer, adsorption energies for an oxygen molecule, an OH group and a water molecule by first-principles calculation based on density functional theory.

Abstract: Provided are (i) a catalyst that has a core-shell structure and is highly active in an oxygen reduction reaction, which is a cathode reaction of a fuel cell, and (ii) a reaction acceleration method in which the catalyst is used. A core-shell catalyst for accelerating an oxygen reduction reaction, contains: silver or palladium as a core material; and platinum as a shell material, the core-shell catalyst having, on a surface thereof, a (110) surface of a face centered cubic lattice.

Abstract: Provided are (i) a catalyst that has a core-shell structure and is highly active in an oxygen reduction reaction, which is a cathode reaction of a fuel cell, and (ii) a reaction acceleration method in which the catalyst is used. A core-shell catalyst for accelerating an oxygen reduction reaction, contains: silver or palladium as a core material; and platinum as a shell material, the core-shell catalyst having, on a surface thereof, a (110) surface of a face centered cubic lattice.

Abstract: Provided are (i) a catalyst that has a core-shell structure and is highly active in an oxygen reduction reaction, which is a cathode reaction of a fuel cell, and (ii) a reaction acceleration method in which the catalyst is used. A core-shell catalyst for accelerating an oxygen reduction reaction, contains: silver or palladium as a core material; and platinum as a shell material, the core-shell catalyst having, on a surface thereof, a (110) surface of a face centered cubic lattice.

Abstract: A control section virtually divides a surface of an adsorbing material into a plurality of regions (cells) in accordance with a computer program. Further, the control section-allocates a normal distribution function to each of the divided cells, and sets a linear combination of the normal distribution functions allocated to all cells to a trial function. Moreover, the control section solves a Schrödinger equation based upon a potential on the surface of the adsorbing material by a numerical variational method, to calculate a wave function. Then, based upon the calculated wave function, the quantum state of the atom or the molecule adsorbed on the surface of the adsorbing material is estimated.

Abstract: A method for accurately evaluating the performance of fuel-cell electrode catalysts, a method of search for fuel-cell electrode catalysts having excellent performance, and fuel-cell electrode catalysts having new and excellent catalytic activity searched for by the above method. In a method for evaluating the performance of fuel-cell electrode catalysts composed of conductive carriers on which catalytic metal is supported, the oxygen atom adsorption energy on the catalytic metal surface obtained through a molecular simulation analysis is used as an indicator of the performance evaluation. Suitable catalysts consist of Pt—Au or Pt—Au—B, wherein B is one or more metal chosen from the group of chrome (Cr), manganese (Mn), iron (Fe), cobalt (Co), nickel (Ni), rhodium (Rh) and palladium (Pd) and wherein the content of Au is 6 atom % or less.

Abstract: A control section virtually divides a surface of an adsorbing material into a plurality of regions (cells) in accordance with a computer program. Further, the control section-allocates a normal distribution function to each of the divided cells, and sets a linear combination of the normal distribution functions allocated to all cells to a trial function. Moreover, the control section solves a Schrödinger equation based upon a potential on the surface of the adsorbing material by a numerical variational method, to calculate a wave function. Then, based upon the calculated wave function, the quantum state of the atom or the molecule adsorbed on the surface of the adsorbing material is estimated.

Abstract: A surface-spintronic device operating on a novel principles of operations may be implemented as a spin conducting, a spin switching or a spin memory device. It includes a magnetic atom thin film (13) layered on a surface of a solid crystal (12) and a drain and a source electrodes (14)and (15) disposed at two locations on the magnetic atom thin film, respectively, whereby a spin splitting surface electronic state band formed in a system comprising said solid crystal(12) surface and said magnetic atom thin film (13) is utilized to obtain a spin polarized current flow. With electrons spin-polarized in a particular direction injected from the source electrode (15), controlling the direction of magnetization of the magnetic atom thin film (13) allows switching on and off the conduction of such injected electrons therethrough.

Abstract: A surface-spintronic device operating on a novel principles of operations may be implemented as a spin conducting, a spin switching or a spin memory device. It includes a magnetic atom thin film (13) layered on a surface of a solid crystal (12) and a drain and a source electrodes (14) and (15) disposed at two locations on the magnetic atom thin film, respectively, whereby a spin splitting surface electronic state band formed in a system comprising said solid crystal (12) surface and said magnetic atom thin film (13) is utilized to obtain a spin polarized current flow. With electrons spin-polarized in a particular direction injected from the source electrode (15), controlling the direction of magnetization of the magnetic atom thin film (13) allows switching on and off the conduction of such injected electrons therethrough.

Abstract: A process for producing toners for use in electrophotography which comprises: dyeing resin particles which have a predetermined particle size with a dye in an aqueous medium in such amounts that the weight ratio of the medium to the resin particle is not less than about 5 in the presence of silica powder in an amount of up to 10 wt. % based on the weight of the resin at temperatures of not less than the softening point of the resin but not more than temperatures higher than the softening point about 40.degree. C. under vigorous stirring. Water-insoluble dyes are particularly preferred.The resultant toner is composed of particles of resin dyed fast and deeply, and is usable as it is as toners in electrophotography without further coloring of the particle.