3篇
您的检索式：作者名="Menghui Xi"
|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Predicted a honeycomb metallic BiC and a direct semiconducting Bi_(2)C monolayer as excellent CO_(2)adsorbents显示文摘We predicted two stable two-dimensional materials of carbon and bismuth elements,namely BiC and Bi_(2)C monolayers.The stabilities of two monolayers were examined by cohesive energy,Born criteria,first-principle MD simulations and phonon spectra,respectively.By including the spin-orbit coupling effects,the BiC monolayer is a metal and the Bi_(2)C monolayer possesses a narrow direct(indirect)band gap of 0.403(0.126)eV under the HSE06(GGA-PBE)functional.For the adsorption of CO_(2)molecules,the BiC and Bi_(2)C monolayers have three stable adsorption sites C2,T3 and T4 with the adsorption energies as-0.57,-0.51 and-0.81 eV,and the activation ability on the adsorption as T4>T3>C2.These consequences make the BiC and Bi_(2)C monolayers to be promising adsorbents to capture CO_(2)gas,the Bi_(2)C monolayer to be well photovoltaics and optoelectronics material,and the BiC monolayer to be ideal battery and electronics materials,respectively. | Menghui Xi Chaozheng He Houyong Yang Xi Fu Ling Fu Xiaoli Cheng Jiyuan Guo | 2022 | Chinese Chemical Letters2022，33，5： | 0 |
| 2 | Intercalation-Assisted Co-Doped MoS_(2) Nanoflowers for an Efficient Hydrogen Evolution Reaction显示文摘2D transition metal disulfides have emerged as promising Pt-alternative electrocatalysts for hydrogen generation.However,the sluggish water dissociation kinetics and limited active sites hinder their performance in alkaline media.Herein,we propose a two-step hydrothermal method to synthesize K intercalation-assisted Codoped MoS_(2) nanoflowers.These nanoflowers exhibit an overpotential of only 67 mV at a current density of 10 mA cm^(-2),which exceeds that of pristine MoS_(2)(143 mV).We demonstrated that the intercalation of K enlarges the interlayer spacing of MoS_(2) nanosheets and facilitates the doping of Co.The incorporation of Co effectively improves the surface charge transfer efficiency of MoS_(2) and accelerates water splitting with an energy barrier of 0.12 eV.This work offers an approach to activate the inert MoS_(2) basal plane by chemical intercalation and atomic doping coengineering.It can be extended to develop other functional materials beyond water splitting. | Minkai Qin Menghui Qi Ruxue Fan Jiadong Chen Xiaoyun Shi Binbin Lin Lingling Xi Yong Wang | 2023 | Precision Chemistry2023，1，8： | 0 |
| 3 | Computational design of BC_(3)N_(2) based single atom catalyst for dramatic activation of inert CO_(2) and CH4 gasses into CH_(3)COOH with ultralow CH_(4) dissociation barrier显示文摘The production of CH_(3)COOH from CO_(2)and CH_(4) has stimulated much interest due to the high energy density of C2 species.Various kinds of catalysts have been developed while the high dissociation barrier of CH_(4) and low selectivity still hinders the efficiency of the reaction.We have herein proposed a novel catalyst with single metals loaded on 2D BC_(3)N_(2) substrate(M@2D-BC_(3)N_(2))based on density functional theory.Among numerous candidates,Pt@2D-BC_(3)N_(2) possesses the most favorable reactivity with an ultralow barrier of CH_(4) splitting(0.26 e V),which is due to the efficient capture ability of CH_(4) on Pt site.Besides,the selectivity for CH_(3)COOH is also very high,which mainly stems from the unique electronic properties of molecules and substrate:The degenerated states,including s,px,pyand pz,in CO_(2)reflects the existence of delocalizedπbonds between C and O.This can interact with states of Pt(s),Pt(pz),Pt(dxz),Pt(dyz),and Pt(z2)in Pt@2D-BC_(3)N_(2).The kinetics model also proves that our system can promote CH_(3)COOH production via simply increasing the temperature or the coverage of CH_(4) and CO_(2).Our results provide a reasonable illustration in clarifying mechanism and propose promising candidates with high reactivity for further study. | Chenxu Zhao Menghui Xi Jinrong Huo Chaozheng He Ling Fu | 2023 | Chinese Chemical Letters2023，34，1： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员