Predicted a honeycomb metallic BiC and a direct semiconducting Bi_(2)C monolayer as excellent CO_(2)adsorbents  

作　　者：Menghui Xi Chaozheng He Houyong Yang Xi Fu Ling Fu Xiaoli Cheng Jiyuan Guo 

机构地区：[1]Institute of Environmental and Energy Catalysis,Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Scienceand Chemical Engineering,Xi’an Technological University,Xi’an 710021,China [2]College of Science,Hunan Universtiy of Science and Engineering,Yongzhou 425199,China [3]College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China [4]Department of Physics,Jishou University,Jishou 416000,China [5]School of Science,Jiangsu University of Science and Technology,Zhenjiang 212003,China

出　　处：《Chinese Chemical Letters》2022年第5期2595-2599,共5页中国化学快报（英文版）

基　　金：funded by the Natural Science Foundation of China(Nos.21603109,11304128);the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216);the Science and Technology Program of Henan Department of Science and Technology,China(No.182102310609);the Construct Program of Applied Characteristic Discipline in Hunan University of Science and Engineering(Mathematics,Education and Electronic Science and Technology).

摘　　要：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.

关 键 词：First-principles calculation Global optimization method MONOLAYER Bismuth carbide compounds CO_(2)adsorbents SEMICONDUCTING 

分 类 号：TQ424[化学工程]