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 ]*（李亚飞）; Wei, HY (Wei, Haiyan)[ 1 ]*（卫海燕）

[ 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.

文章链接：https://pubs.rsc.org/en/content/articlelanding/2020/CP/
C9CP06112F#!divAbstract

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