The adsorption of CO on different lattice oxygen sites in Cu doped CeO_(2)(111)was studied by DFT method,and the geometrical structure and electronic properties of adsorption systems were analyzed.The results showed t...The adsorption of CO on different lattice oxygen sites in Cu doped CeO_(2)(111)was studied by DFT method,and the geometrical structure and electronic properties of adsorption systems were analyzed.The results showed that CO interacted with lattice oxygen on the first layer formed CO_(2).However,when adsorbed on the second layer lattice oxygen,carbonate species were formed with the participation of first layer lattice oxygens,i.e.,CO co-adsorbed on first and second layer lattice oxygens.For the second layer adsorption,the absolute CO adsorption energy was big on the Oss nearby Cu.This kind of carbonates was thermodynamically stable,and it was attributed to the facilitation of Cu on CO adsorption,manifested by an electron migration behavior from the C 2p orbitals to the Cu 3d orbitals.However,the absolute CO adsorption energy on the Oss away from Cu was small.Compared to the formation of carbonates,the formation CO_(2)had very small absolute adsorption energy,suggesting the formed carbonates on second layer was stable.Further,when CO adsorbed on the systems with a carbonate,the absolute CO adsorption energy was significantly smaller than that of the non-carbonated system,indicating that the formation of carbonates inhibited CO oxidation on Cu/CeO_(2)(111).Therefore,the formation of carbonates was unfavorable for CO oxidation reaction on Cu/CeO_(2)(111).The results of this study provide theoretical support for the negative effect of CO_(2)on ceria-based catalysts.展开更多
The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-M...The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-MO) using cluster models. It shows that the top site of Cu(110) surface is preferable for Et-O adsorption and the orientation of C-C bond of Et-O is parallel to the [110] direction of the substratc. The distance of an oxygen of Et-O to the Cu atom is approximately 1.5817(?). It is different from the supposition of C. Benndorf et al., in which the oxygen was proposed on the short bridge site with C-C bond orientating to [110] direction of Cu(110)展开更多
The surface modified nanocopper particles were prepared with chemical reduction method. The wear test was carried out on a T-11 ball-on-plate friction and wear tester made in Poland. The material of the upper sample w...The surface modified nanocopper particles were prepared with chemical reduction method. The wear test was carried out on a T-11 ball-on-plate friction and wear tester made in Poland. The material of the upper sample was GCr15 and the counterpart was AISI-1045 steel. The morphologies of the worn surfaces of the samples were observed by optical microscope and scanning electron microscope, while the element distributions on the worn surfaces were determined by means of electron microprobe analysis. As the results, a film mainly made of Cu is formed on the worn surface. The film on the surface of the still upper sample is thicker than that formed on the revolving counterpart. At the edge of the groove of the worn surface made by the milling before test there is Cu element observed obviously, but there is not any Cu element in the bottom of the groove. A possible action mechanism of the film is suggested. The friction movement can induce reactivity of the metal and continuously produce activation surface. It benefits the film formed by nano-Cu in lubricant on the worn surface. Hardness and modulus of nano-Cu films were successfully measured and analyzed by the nanoindentation instrument. The results show that the hardness and modulus of the films are lower than those of the initial surface.展开更多
基金supported by National Natural Science Foundation of China(22379059)Applied Basic Research Program Project of Liaoning Province(2023JH2/101300224)+4 种基金Service Local Project of the Education Department of Liaoning Province(Enlisting and Leading)(LJKFZ20220201)General Project of the Educational Department of Liaoning Province(LJKMZ20220728)supported by Talent Scientific Research Fund of Liaoning Petrochemical University(2019-XJJL-028)Collaborative Innovation Project of Beijing-Tianjin-Hebei(Tianjin)(22PTXTHZ00020)Basic scientific research project of Liaoning Provincial Department of Education(LJ212410148019)。
文摘The adsorption of CO on different lattice oxygen sites in Cu doped CeO_(2)(111)was studied by DFT method,and the geometrical structure and electronic properties of adsorption systems were analyzed.The results showed that CO interacted with lattice oxygen on the first layer formed CO_(2).However,when adsorbed on the second layer lattice oxygen,carbonate species were formed with the participation of first layer lattice oxygens,i.e.,CO co-adsorbed on first and second layer lattice oxygens.For the second layer adsorption,the absolute CO adsorption energy was big on the Oss nearby Cu.This kind of carbonates was thermodynamically stable,and it was attributed to the facilitation of Cu on CO adsorption,manifested by an electron migration behavior from the C 2p orbitals to the Cu 3d orbitals.However,the absolute CO adsorption energy on the Oss away from Cu was small.Compared to the formation of carbonates,the formation CO_(2)had very small absolute adsorption energy,suggesting the formed carbonates on second layer was stable.Further,when CO adsorbed on the systems with a carbonate,the absolute CO adsorption energy was significantly smaller than that of the non-carbonated system,indicating that the formation of carbonates inhibited CO oxidation on Cu/CeO_(2)(111).Therefore,the formation of carbonates was unfavorable for CO oxidation reaction on Cu/CeO_(2)(111).The results of this study provide theoretical support for the negative effect of CO_(2)on ceria-based catalysts.
文摘The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-MO) using cluster models. It shows that the top site of Cu(110) surface is preferable for Et-O adsorption and the orientation of C-C bond of Et-O is parallel to the [110] direction of the substratc. The distance of an oxygen of Et-O to the Cu atom is approximately 1.5817(?). It is different from the supposition of C. Benndorf et al., in which the oxygen was proposed on the short bridge site with C-C bond orientating to [110] direction of Cu(110)
文摘The surface modified nanocopper particles were prepared with chemical reduction method. The wear test was carried out on a T-11 ball-on-plate friction and wear tester made in Poland. The material of the upper sample was GCr15 and the counterpart was AISI-1045 steel. The morphologies of the worn surfaces of the samples were observed by optical microscope and scanning electron microscope, while the element distributions on the worn surfaces were determined by means of electron microprobe analysis. As the results, a film mainly made of Cu is formed on the worn surface. The film on the surface of the still upper sample is thicker than that formed on the revolving counterpart. At the edge of the groove of the worn surface made by the milling before test there is Cu element observed obviously, but there is not any Cu element in the bottom of the groove. A possible action mechanism of the film is suggested. The friction movement can induce reactivity of the metal and continuously produce activation surface. It benefits the film formed by nano-Cu in lubricant on the worn surface. Hardness and modulus of nano-Cu films were successfully measured and analyzed by the nanoindentation instrument. The results show that the hardness and modulus of the films are lower than those of the initial surface.
基金supported by the National Natural Science Foundation of China(20903075,21273172)Program of Introducing Talents of Discipline to Universities,China(111 Project)(B08040)Northwestern Polytechnical University Foundation for Fundamental Research,China(JC20100226)~~
基金supported by the National Natural Science Foundation of China(10674042)Innovation Scientists and Technicians Troop Construction Projects of Henan Province,China(104200510014)~~
