The density functional theory（DFT） and self-consistent periodic calculation were used to investigate the methanol adsorption on the Pt-Mo（111）/C surface.The adsorption energies,equilibrium geometries and vibration...The density functional theory（DFT） and self-consistent periodic calculation were used to investigate the methanol adsorption on the Pt-Mo（111）/C surface.The adsorption energies,equilibrium geometries and vibration frequencies of CH3OH on nine types of sites on the Pt-Mo（111）/C surface were predicted and the favorite adsorption site for methanol is the top-Pt site.Both sites of valence and conduction bands of doped system have been broadened,which are favorable for electrons to transfer to the cavity.The possible decomposition pathway was investigated with transition state searching and the calculation results indicate that the O-H bond is first broken,and then the methanol decomposes into methoxy.The activation barrier of O-H bond breaking with Pt-Mo catalyst is only 104.8 kJ mol-1,showing that carbon supported Pt-Mo alloys have promoted the decomposition of methanol.Comparing with the adsorption energies of CH3OH on the Pt（111）/C surface and that of CO,the adsorption energies of CO are higher,and Pt（111）/C is liable to be oxidized and loses the activity,which suggests that the catalyst Pt-Mo（111）/C is in favor of decomposing methanol and has better anti-poisoning ability than Pt（111）/C.展开更多
Hexagonal boron nitride(h-BN),with unique structural and properties,has shown enormous potentitoward variety of possible applications.By virtue of partially-ionic character of BN chemical bonds anusually large specifi...Hexagonal boron nitride(h-BN),with unique structural and properties,has shown enormous potentitoward variety of possible applications.By virtue of partially-ionic character of BN chemical bonds anusually large specific surface area,h-BN-related nanostructures exhibit appealing adsorption propertiewhich can be widely applied for separation and purification towards energy and environment treatmenIn this review,recent progress in designing h-BN micro,nano-structure,controlled synthesis,performancoptimizing as well as energy and environment-related adsorption applications are summarized.Strategieto tailor the h-BN can be classified as morphology control,element doping,defect control and surfacmodification,focusing on how to optimize the adsorption performance.In order to insight the intrinsimechanism of tuning strategies for property optimization,the significant adsorption applications of h-Btowards hydrogen storage,CO2 capture,pollutants removal from water and adsorption desulfurization arpresented.展开更多
In designing a fixed-bed adsorber, it is vital to understand dynamic adsorption properties of the unit. Temperature is an important effect on adsorbent performance, as the dynamic adsorption coefficients tend to incre...In designing a fixed-bed adsorber, it is vital to understand dynamic adsorption properties of the unit. Temperature is an important effect on adsorbent performance, as the dynamic adsorption coefficients tend to increase with decreasing temperature. To minimize the volume of the fixed-bed adsorber, the dynamic adsorption characteristics of Xe were studied at 77 K by employing a variety of adsorbents under different operational conditions. The carbon molecular sieve performed better than that of activated carbon. Both operational conditions and the presence of gaseous impurities were found to affect the adsorption properties.展开更多
We have introduced a 5-parameter Morse function to simulate the pairwise poten-tial and studied the adsorption and diffusion of hydrogen atoms on the Ni low indexsurfaces by pairwise method and satistying results were...We have introduced a 5-parameter Morse function to simulate the pairwise poten-tial and studied the adsorption and diffusion of hydrogen atoms on the Ni low indexsurfaces by pairwise method and satistying results were obtained. In this letter,we further investigate the properties of the adsorption and diffusion of hydrogen at-oms on the Ni (115) stepped surface by the same method and the optimumparameters.展开更多
Three organobentonites were synthesized by placing cation surfactants such as octadecyltrimethylammonium bromide (OTMAD ), cetyltrimethylammonium bromide (CTMAB) and dodecyltrimethylammonium bromide(DTMAB) on bentonit...Three organobentonites were synthesized by placing cation surfactants such as octadecyltrimethylammonium bromide (OTMAD ), cetyltrimethylammonium bromide (CTMAB) and dodecyltrimethylammonium bromide(DTMAB) on bentonite. The properties for organobentonites to adsorb phenol, p-nitrophenol, aniline, nitrobenzene and 1-naphthylamine in water were investigated in detail. The mechanism that organic compounds were adsorbed by organobentonites was studied. The removal rates for organobentonites to treat organic compounds from water were associated with the properties of organic compounds, the ammount of cation surfactants exchanged on the bentonite and the length of alkyl chain of the cation surfactant.展开更多
基金supported by the National Natural Science Foundation of China(51572074)Natural Science Foundation of Hubei Province,China(2011CDB079)+1 种基金Hubei College Student Innovation Training Project,China(201310500017)Open Fund of Key Laboratory of Catalysis and Materials Science of the State Ethnic Affairs Commission&Ministry of Education,South-Central University for Nationalities,China(CHCL12003)~~
文摘The density functional theory（DFT） and self-consistent periodic calculation were used to investigate the methanol adsorption on the Pt-Mo（111）/C surface.The adsorption energies,equilibrium geometries and vibration frequencies of CH3OH on nine types of sites on the Pt-Mo（111）/C surface were predicted and the favorite adsorption site for methanol is the top-Pt site.Both sites of valence and conduction bands of doped system have been broadened,which are favorable for electrons to transfer to the cavity.The possible decomposition pathway was investigated with transition state searching and the calculation results indicate that the O-H bond is first broken,and then the methanol decomposes into methoxy.The activation barrier of O-H bond breaking with Pt-Mo catalyst is only 104.8 kJ mol-1,showing that carbon supported Pt-Mo alloys have promoted the decomposition of methanol.Comparing with the adsorption energies of CH3OH on the Pt（111）/C surface and that of CO,the adsorption energies of CO are higher,and Pt（111）/C is liable to be oxidized and loses the activity,which suggests that the catalyst Pt-Mo（111）/C is in favor of decomposing methanol and has better anti-poisoning ability than Pt（111）/C.
基金financially supported by the National Natural Science Foundation of China (Nos. 21606113, 21676128, and 21722604)the International Postdoctoral Exchange Fellowship by China Postdoctoral Science Foundation (No. 20170055)
文摘Hexagonal boron nitride(h-BN),with unique structural and properties,has shown enormous potentitoward variety of possible applications.By virtue of partially-ionic character of BN chemical bonds anusually large specific surface area,h-BN-related nanostructures exhibit appealing adsorption propertiewhich can be widely applied for separation and purification towards energy and environment treatmenIn this review,recent progress in designing h-BN micro,nano-structure,controlled synthesis,performancoptimizing as well as energy and environment-related adsorption applications are summarized.Strategieto tailor the h-BN can be classified as morphology control,element doping,defect control and surfacmodification,focusing on how to optimize the adsorption performance.In order to insight the intrinsimechanism of tuning strategies for property optimization,the significant adsorption applications of h-Btowards hydrogen storage,CO2 capture,pollutants removal from water and adsorption desulfurization arpresented.
基金supported by the National Natural Science Foundation of China(No.11405134)
文摘In designing a fixed-bed adsorber, it is vital to understand dynamic adsorption properties of the unit. Temperature is an important effect on adsorbent performance, as the dynamic adsorption coefficients tend to increase with decreasing temperature. To minimize the volume of the fixed-bed adsorber, the dynamic adsorption characteristics of Xe were studied at 77 K by employing a variety of adsorbents under different operational conditions. The carbon molecular sieve performed better than that of activated carbon. Both operational conditions and the presence of gaseous impurities were found to affect the adsorption properties.
文摘We have introduced a 5-parameter Morse function to simulate the pairwise poten-tial and studied the adsorption and diffusion of hydrogen atoms on the Ni low indexsurfaces by pairwise method and satistying results were obtained. In this letter,we further investigate the properties of the adsorption and diffusion of hydrogen at-oms on the Ni (115) stepped surface by the same method and the optimumparameters.
文摘Three organobentonites were synthesized by placing cation surfactants such as octadecyltrimethylammonium bromide (OTMAD ), cetyltrimethylammonium bromide (CTMAB) and dodecyltrimethylammonium bromide(DTMAB) on bentonite. The properties for organobentonites to adsorb phenol, p-nitrophenol, aniline, nitrobenzene and 1-naphthylamine in water were investigated in detail. The mechanism that organic compounds were adsorbed by organobentonites was studied. The removal rates for organobentonites to treat organic compounds from water were associated with the properties of organic compounds, the ammount of cation surfactants exchanged on the bentonite and the length of alkyl chain of the cation surfactant.
