李亞飛教授課題組和衛(wèi)海燕教授課題組合作在PHYSICAL CHEMISTRY CHEMICAL PHYSICS發(fā)表研究論文
Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N-2 reduction reactions: a DFT study
Liu, PP (Liu, Pingping)[ 1 ] ; Fu, C (Fu, Cheng)[ 1 ] ; Li, YF (Li, Yafei)[ 1 ]*（李亞飛）; Wei, HY (Wei, Haiyan)[ 1 ]*（衛(wèi)海燕）
[ 1 ] Nanjing Normal Univ, Sch Chem & Mat Sci, Jiangsu Key Lab NSLSCS, Jiangsu Key Lab Biofunct Mat, Nanjing 210097, Peoples R China
PHYSICAL CHEMISTRY CHEMICAL PHYSICS，202005,22(17),9322-9329
The reduction of molecular dinitrogen (N-2) to ammonia (NH3) under mild conditions is attractive due to the wide application of ammonia. In this work, we systematically investigated a series of single metal atoms including Sc to Zn, Mo, Ru, Rh, Pd and Ag anchored on defective graphene sheets for the N-2 reduction reaction (NRR) by density functional theory computations. Our calculations revealed that single Mo embedded on nitrogen doped divacancy 555-777 graphene exhibits excellent catalytic performance for the NRR, with low overpotentials of 0.32 V for MoC1N2@555-777 graphene and 0.41 V for MoN3@555-777 graphene. In particular, the removal of produced ammonia from the catalyst surface is a rapid process with a free energy change of less than 0.50 eV. Our study provides a useful guideline for further developing highly effective SACs based on defective graphene for electrochemical reduction reactions.
文章鏈接：https://pubs.rsc.org/en/content/articlelanding/2020/CP/
C9CP06112F#!divAbstract
版權(quán)與免責(zé)聲明：本網(wǎng)頁(yè)的內(nèi)容由收集互聯(lián)網(wǎng)上公開發(fā)布的信息整理獲得。目的在于傳遞信息及分享，并不意味著贊同其觀點(diǎn)或證實(shí)其真實(shí)性，也不構(gòu)成其他建議。僅提供交流平臺(tái)，不為其版權(quán)負(fù)責(zé)。如涉及侵權(quán)，請(qǐng)聯(lián)系我們及時(shí)修改或刪除。郵箱：sales@allpeptide.com