Two-Dimensional Metal Hexahydroxybenzene Frameworks as Promising Electrocatalysts for an

Oxygen Reduction Reaction
Zhang, J (Zhang, Juan)[ 2 ] ; Zhou, ZP (Zhou, Zhenpei)[ 2 ] ; Wang, F (Wang, Fei)[ 2 ] ;

Li, YF (Li, Yafei)[ 1 ]*（李亚飞）; Jing, Y (Jing, Yu)[ 2 ]*

 

[ 1 ]Nanjing Normal Univ, Sch Chem & Mat Sci, Jiangsu Collaborat Innovat Ctr Biomed Funct

Mat, Jiangsu Key Lab New Power Batteries, Nanjing 210023, Peoples R China
[ 2 ]Nanjing Forestry Univ, Coll Chem Engn, Jiangsu Coinnovat Ctr Efficient Proc & Utilizat

F, Nanjing 210037, Peoples R China

 

ACS SUSTAINABLE CHEMISTRY & ENGINEERING，202005,8(19),7472-7479

 

Exploring efficient and inexpensive electrocatalysts for a cathode oxygen reduction

reaction (ORR) is essential to the large-scale commercialization of fuel cells. Via first

principles calculations, we systematically investigated the electrocatalytic performance of

two-dimensional (2D) metal-hexahydroxybenzene frameworks (M-3(C6O6 )(2), where M denotes

Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, and Pd) for ORR. Owing to the sufficient Jr-electron

conjugation and effective interaction between the metal and the organic linkers, the

studied 2D M-3(C6O6)(2) are all metallic with good conductivity for electron transfer.

Interestingly, the catalytic activity of M-3(C6O6)(2) turns out to be dependent on the

interaction strength between the ORR intermediates and the metal complex (MO4) and can be

modified by changing the metal atoms with different d-electron occupations. Remarkably,

while 2D Mn-3(C6O6)(2), Fe-3(C6O6)(2), and Rh-3(C6O6)(2) show a rather good ORR activity

rivaling that of Pt, 2D Co-3(C6O6)(2) presents a much higher onset potential than that of

Pt. Our investigations provide important insights into designing and screening efficient

ORR catalysts.

文章链接：
https://pubs.acs.org/doi/10.1021/acssuschemeng.0c01908

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