Inspired by MXene nanosheets and their regulation of surface functional groups,a series of Ti_(2)C‐based single‐atom electrocatalysts(TM@Ti_(2)CT_(x),TM=V,Cr,Mn,Fe,Co,and Ni)with two dif‐ferent functional groups(T=...Inspired by MXene nanosheets and their regulation of surface functional groups,a series of Ti_(2)C‐based single‐atom electrocatalysts(TM@Ti_(2)CT_(x),TM=V,Cr,Mn,Fe,Co,and Ni)with two dif‐ferent functional groups(T=–O and–S)was designed.The CO_(2)RR catalytic performance was stud‐ied using well‐defined ab initio calculations.Our results show that the CO_(2) molecule can be more readily activated on TM@Ti_(2)CO_(2) than the TM@Ti_(2)CS_(2) surface.Bader charge analysis reveals that the Ti_(2)CO_(2) substrate is involved in the adsorption reaction,and enough electrons are injected into the 2π*u orbital of CO_(2),leading to a V‐shaped CO_(2) molecular configuration and partial negative charge distribution.The V‐shaped CO_(2) further reduces the difficulty of the first hydrogenation reac‐tion step.The calculatedΔG of the first hydrogenation reaction on TM@Ti_(2)CO_(2) was significantly lower than that of the TM@Ti_(2)CS_(2) counterpart.However,the subsequent CO_(2) reduction pathways show that the UL of the potential determining step on TM@Ti_(2)CS_(2) is smaller than that of TM@Ti_(2)CO_(2).Combining the advantages of both TM@Ti_(2)CS_(2) and TM@Ti_(2)CO_(2),we designed a mixed functional group surface with–O and–S to anchor TM atoms.The results show that Cr atoms an‐chored on the surface of mixed functional groups exhibit high catalytic activity for the selective production of CH4.This study opens an exciting new avenue for the rational design of highly selec‐tive MXene‐based single‐atom CO_(2)RR electrocatalysts.展开更多
We study the mixed spin-1 and spin-3/2 Blume-Capel model under crystal field in the tridimensional semi-infinite case. This has been done by using the real-space renormalization group approximation and specifically th...We study the mixed spin-1 and spin-3/2 Blume-Capel model under crystal field in the tridimensional semi-infinite case. This has been done by using the real-space renormalization group approximation and specifically the Migdal-Kadanoff technique. As a function of the ratio R of bulk and surface interactions and the ratios R<sub>1</sub> and R<sub>2 </sub>of bulk and surface crystals fields on the spin-1 and spin-3/2 respectively, we have determined various types of phase diagrams. Besides second- order transition lines, first-order phase transition lines terminating at tricritical points are obtained. We found that there existed nine main types of phase diagram showing a variety of phase transitions associated with the surface, including ordinary, extraordinary, surface and special phase transitions.展开更多
In the present paper, the investigation to the mixed convective boundary layer behavior over a horizontal plate is carried our. By applying transformation group theory, the analysis of the governing equations of conti...In the present paper, the investigation to the mixed convective boundary layer behavior over a horizontal plate is carried our. By applying transformation group theory, the analysis of the governing equations of continuity, momentum, energy and diffusion shows the existence of similarity solution for the problem provided that the temperature and concentration at the wall are proportional to x(4/(7-5n)) and that the moving speed of the plate is proportional to x((3-n)/(7-5n)), furthermore, a set of similarity equations is obtained. The similarity equations are solved numerically by a fourth-order Runge-Kutta scheme. The numerical results obtained for velocity, temperature and concentration distributions for Pr=0.72 and various values of the parameters Sc, K-1, K-2 and K-3 reveals the influence of these parameters on the flow, and hear and mass transfer behavior.展开更多
文摘Inspired by MXene nanosheets and their regulation of surface functional groups,a series of Ti_(2)C‐based single‐atom electrocatalysts(TM@Ti_(2)CT_(x),TM=V,Cr,Mn,Fe,Co,and Ni)with two dif‐ferent functional groups(T=–O and–S)was designed.The CO_(2)RR catalytic performance was stud‐ied using well‐defined ab initio calculations.Our results show that the CO_(2) molecule can be more readily activated on TM@Ti_(2)CO_(2) than the TM@Ti_(2)CS_(2) surface.Bader charge analysis reveals that the Ti_(2)CO_(2) substrate is involved in the adsorption reaction,and enough electrons are injected into the 2π*u orbital of CO_(2),leading to a V‐shaped CO_(2) molecular configuration and partial negative charge distribution.The V‐shaped CO_(2) further reduces the difficulty of the first hydrogenation reac‐tion step.The calculatedΔG of the first hydrogenation reaction on TM@Ti_(2)CO_(2) was significantly lower than that of the TM@Ti_(2)CS_(2) counterpart.However,the subsequent CO_(2) reduction pathways show that the UL of the potential determining step on TM@Ti_(2)CS_(2) is smaller than that of TM@Ti_(2)CO_(2).Combining the advantages of both TM@Ti_(2)CS_(2) and TM@Ti_(2)CO_(2),we designed a mixed functional group surface with–O and–S to anchor TM atoms.The results show that Cr atoms an‐chored on the surface of mixed functional groups exhibit high catalytic activity for the selective production of CH4.This study opens an exciting new avenue for the rational design of highly selec‐tive MXene‐based single‐atom CO_(2)RR electrocatalysts.
文摘We study the mixed spin-1 and spin-3/2 Blume-Capel model under crystal field in the tridimensional semi-infinite case. This has been done by using the real-space renormalization group approximation and specifically the Migdal-Kadanoff technique. As a function of the ratio R of bulk and surface interactions and the ratios R<sub>1</sub> and R<sub>2 </sub>of bulk and surface crystals fields on the spin-1 and spin-3/2 respectively, we have determined various types of phase diagrams. Besides second- order transition lines, first-order phase transition lines terminating at tricritical points are obtained. We found that there existed nine main types of phase diagram showing a variety of phase transitions associated with the surface, including ordinary, extraordinary, surface and special phase transitions.
文摘In the present paper, the investigation to the mixed convective boundary layer behavior over a horizontal plate is carried our. By applying transformation group theory, the analysis of the governing equations of continuity, momentum, energy and diffusion shows the existence of similarity solution for the problem provided that the temperature and concentration at the wall are proportional to x(4/(7-5n)) and that the moving speed of the plate is proportional to x((3-n)/(7-5n)), furthermore, a set of similarity equations is obtained. The similarity equations are solved numerically by a fourth-order Runge-Kutta scheme. The numerical results obtained for velocity, temperature and concentration distributions for Pr=0.72 and various values of the parameters Sc, K-1, K-2 and K-3 reveals the influence of these parameters on the flow, and hear and mass transfer behavior.
