Formaldehyde(HCHO) is a common indoor pollutant, long-term exposure to HCHO may harm human health. Its efficient removal at mild conditions is still challenging. The catalytic oxidation of HCHO molecules on a single a...Formaldehyde(HCHO) is a common indoor pollutant, long-term exposure to HCHO may harm human health. Its efficient removal at mild conditions is still challenging. The catalytic oxidation of HCHO molecules on a single atomic catalyst, Ti-decorated Ti3C2O2(Ti/Ti3C2O2) monolayer, is investigated by performing the first principles calculations in this work. It demonstrates that Ti atoms can be easily well dispersed at the form of single atom on Ti3C2O2 monolayer without aggregation. For HCHO catalytic oxidation, both Langmuir-Hinshelwood(LH) and Eley-Rideal(ER) mechanisms are considered. The results show that the step of HCHO dissociative adsorption on Ti/Ti3C2O2 with activated O2 can release high energy of 4.05 e V based on the ER mechanism, which can help to overcome the energy barrier(1.04 e V) of the subsequent reaction steps. The charge transfer from *OH group to CO molecule(dissociated from HCHO) not only promotes *OH group activation but also plays an important role in the H2 O generation along the ER mechanism. Therefore, HCHO can be oxidized easily on Ti/Ti3C2O2 monolayer, this work could provide significant guidance to develop effective non-noble metal catalysts for HCHO oxidation and broaden the applications of MXene-based materials.展开更多
On the basis of the framework of systematic science of alloys （SSA）, the basic information such as states, volumes, and potential energies of characteristic atoms in hcp Ti-Al system have been determined. The averag...On the basis of the framework of systematic science of alloys （SSA）, the basic information such as states, volumes, and potential energies of characteristic atoms in hcp Ti-Al system have been determined. The average atomic state of the hcp Ti3Al compound consisting of ψ4^Ti and ψ0^Al atoms is 0.75[Ar] （3dn）^0.573 （3dc）^2.1685 （4sc）^0.972 （4sf）^0.3093 ＋ 0.25[Ne] （3sc）^1.32 （3pc）^1.19 （3sf ＋ 3pf）^0.49. The brittleness of the ordered hcp Ti3Al compound has been discussed considering the fundamental factors, which are atomic states, bond networks, potential energy wave planes, and the ratio xTi/xAl. The existence of more pc and more dc directional electrons in the hcp Ti3Al compound lead to considerable brittleness; From bond networks and potential energy wave planes, the hcp Ti3Al compound has poorer ductility than the pure hcp Ti metal and the pure fcc Al metal; The Al-rich hcp Ti3Al ordered type alloys have poorer ductility than the Ti-rich hcp Ti3Al ordered type alloys.展开更多
A metalloid Ti13Cu87 target was sputtered by reactive DC magnetron sputtering at various substrate temperatures in an Ar-N2 mixture ambient. The sputtered species were condensed on Si (111), glass slide and Potsssium ...A metalloid Ti13Cu87 target was sputtered by reactive DC magnetron sputtering at various substrate temperatures in an Ar-N2 mixture ambient. The sputtered species were condensed on Si (111), glass slide and Potsssium bromide (KBr) substrates. The as-deposited films were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Scanning electron microscope (SEM), energy dispersive X-ray spectroscopy (EDX), optical spectrophotometry and four point probe technique. The as-deposited films present composite structure of nano-crystallite cubic anti-ReO3 structure of Ti inserted Cu3N (Ti:Cu3N) and nano-crystallite face centre cubic (fcc) structure of Cu. The titanium atoms and sequential nitrogen excess form a solid solution within the Cu3N crystal structure and accommodate in crystal lattice and vacant interstitial site, respectively. Depending on substrate temperature, unreacted N atoms interdiffuse between crystallites and their (and grain) boundaries. The films have agglomerated structure with atomic Ti:Cu ratio less than that of the original targets. A theoretical model has been developed, based on sputtering yield, to predict the atomic Ti:Cu ratio for the as-deposited films. Film thickness, refractive index and extinction coefficient are extracted from the measured transmittance spectra. The films’ resistivity is strongly depending on its microstructural features and substrate temperature.展开更多
Transmission electron microscopy(TEM)and atom probe tomography(APT)techniques were used to investigate the nanoscale orderedα_(2)(Ti_(3)Al)precipitates in Ti–Al binary alloys.Ti–6Al and Ti–8Al binary alloys were s...Transmission electron microscopy(TEM)and atom probe tomography(APT)techniques were used to investigate the nanoscale orderedα_(2)(Ti_(3)Al)precipitates in Ti–Al binary alloys.Ti–6Al and Ti–8Al binary alloys were solution treated and aged to obtain Widmanstatten microstructure and promoteα_(2)precipitates.The TEM results displayed strong short-range ordering ofα_(2)precipitates in Ti–8Al alloy,while no evidence of the superlattice reflections ofα_(2)in Ti–6Al alloy.The results acquired from APT showed theα_(2)clusters and atoms distribution at the interface between the matrix andα_(2)precipitates.The size and morphology ofα_(2)particles in Ti–8Al alloy,respectively,obtained by TEM and APT are closely consistent.Meanwhile,the APT results displayed tiny size clusters in Ti–6Al alloy,which supposed to give evidence of the initial ordering process ofα_(2)precipitates in the absence of correlative results from TEM.展开更多
文摘Formaldehyde(HCHO) is a common indoor pollutant, long-term exposure to HCHO may harm human health. Its efficient removal at mild conditions is still challenging. The catalytic oxidation of HCHO molecules on a single atomic catalyst, Ti-decorated Ti3C2O2(Ti/Ti3C2O2) monolayer, is investigated by performing the first principles calculations in this work. It demonstrates that Ti atoms can be easily well dispersed at the form of single atom on Ti3C2O2 monolayer without aggregation. For HCHO catalytic oxidation, both Langmuir-Hinshelwood(LH) and Eley-Rideal(ER) mechanisms are considered. The results show that the step of HCHO dissociative adsorption on Ti/Ti3C2O2 with activated O2 can release high energy of 4.05 e V based on the ER mechanism, which can help to overcome the energy barrier(1.04 e V) of the subsequent reaction steps. The charge transfer from *OH group to CO molecule(dissociated from HCHO) not only promotes *OH group activation but also plays an important role in the H2 O generation along the ER mechanism. Therefore, HCHO can be oxidized easily on Ti/Ti3C2O2 monolayer, this work could provide significant guidance to develop effective non-noble metal catalysts for HCHO oxidation and broaden the applications of MXene-based materials.
文摘On the basis of the framework of systematic science of alloys （SSA）, the basic information such as states, volumes, and potential energies of characteristic atoms in hcp Ti-Al system have been determined. The average atomic state of the hcp Ti3Al compound consisting of ψ4^Ti and ψ0^Al atoms is 0.75[Ar] （3dn）^0.573 （3dc）^2.1685 （4sc）^0.972 （4sf）^0.3093 ＋ 0.25[Ne] （3sc）^1.32 （3pc）^1.19 （3sf ＋ 3pf）^0.49. The brittleness of the ordered hcp Ti3Al compound has been discussed considering the fundamental factors, which are atomic states, bond networks, potential energy wave planes, and the ratio xTi/xAl. The existence of more pc and more dc directional electrons in the hcp Ti3Al compound lead to considerable brittleness; From bond networks and potential energy wave planes, the hcp Ti3Al compound has poorer ductility than the pure hcp Ti metal and the pure fcc Al metal; The Al-rich hcp Ti3Al ordered type alloys have poorer ductility than the Ti-rich hcp Ti3Al ordered type alloys.
文摘A metalloid Ti13Cu87 target was sputtered by reactive DC magnetron sputtering at various substrate temperatures in an Ar-N2 mixture ambient. The sputtered species were condensed on Si (111), glass slide and Potsssium bromide (KBr) substrates. The as-deposited films were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Scanning electron microscope (SEM), energy dispersive X-ray spectroscopy (EDX), optical spectrophotometry and four point probe technique. The as-deposited films present composite structure of nano-crystallite cubic anti-ReO3 structure of Ti inserted Cu3N (Ti:Cu3N) and nano-crystallite face centre cubic (fcc) structure of Cu. The titanium atoms and sequential nitrogen excess form a solid solution within the Cu3N crystal structure and accommodate in crystal lattice and vacant interstitial site, respectively. Depending on substrate temperature, unreacted N atoms interdiffuse between crystallites and their (and grain) boundaries. The films have agglomerated structure with atomic Ti:Cu ratio less than that of the original targets. A theoretical model has been developed, based on sputtering yield, to predict the atomic Ti:Cu ratio for the as-deposited films. Film thickness, refractive index and extinction coefficient are extracted from the measured transmittance spectra. The films’ resistivity is strongly depending on its microstructural features and substrate temperature.
基金financially supported by the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDA22010101)the Natural Key Research and Development Program of China(Nos.2016YFC0304201 and 2016YFC0304206)+1 种基金the Natural Science Foundation of China(No.51871225)the Youth Innovation Promotion Association CAS and Liaoning Revitalization Talents Program(No.XLYC1907005)。
文摘Transmission electron microscopy(TEM)and atom probe tomography(APT)techniques were used to investigate the nanoscale orderedα_(2)(Ti_(3)Al)precipitates in Ti–Al binary alloys.Ti–6Al and Ti–8Al binary alloys were solution treated and aged to obtain Widmanstatten microstructure and promoteα_(2)precipitates.The TEM results displayed strong short-range ordering ofα_(2)precipitates in Ti–8Al alloy,while no evidence of the superlattice reflections ofα_(2)in Ti–6Al alloy.The results acquired from APT showed theα_(2)clusters and atoms distribution at the interface between the matrix andα_(2)precipitates.The size and morphology ofα_(2)particles in Ti–8Al alloy,respectively,obtained by TEM and APT are closely consistent.Meanwhile,the APT results displayed tiny size clusters in Ti–6Al alloy,which supposed to give evidence of the initial ordering process ofα_(2)precipitates in the absence of correlative results from TEM.
