Lei Shuang Ying, Yu Zhi Yuan, Shen Hai Yun, Sun Xiao Long, Wan Neng, Yu Hong
Key Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast University, Nanjing 210096, China.
ACS Omega. 2018 Apr 9;3(4):3957-3965. doi: 10.1021/acsomega.8b00133. eCollection 2018 Apr 30.
Using first principle calculations, we have investigated the adsorption of CO gas on various metal-decorated phosphorene. Almost all of the metals were considered to decorate phosphorene. By comparing binding energy ( ) and cohesive energy ( ), only 10 metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Pd, and La) can stably decorate phosphorene and avoid clustering. CO adsorptions on these metal-decorated systems were calculated, and the mechanism of interaction between CO and metal atoms was analyzed in detail. shows a significant improvement after metal decoration, excerpt for Rb and Cs. The results imply that Li-, Na-, K-, Ca-, Sr-, Ba-, and La-decorated phosphorene could be used as CO elimination or reversible CO storage.
通过第一性原理计算，我们研究了CO气体在各种金属修饰的磷烯上的吸附情况。几乎考虑了所有用于修饰磷烯的金属。通过比较结合能（ ）和内聚能（ ），只有10种金属（锂、钠、钾、铷、铯、钙、锶、钡、钯和镧）能够稳定地修饰磷烯并避免团聚。计算了CO在这些金属修饰体系上的吸附情况，并详细分析了CO与金属原子之间的相互作用机制。除铷和铯外，金属修饰后的 显示出显著改善。结果表明，锂、钠、钾、钙、锶、钡和镧修饰的磷烯可用于消除CO或可逆储存CO。
