PMID- 31603158
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20191025
LR  - 20200108
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 21
IP  - 41
DP  - 2019 Oct 24
TI  - Graphene-covered transition metal halide molecules as efficient and durable 
      electrocatalysts for oxygen reduction and evolution reactions.
PG  - 23094-23101
LID - 10.1039/c9cp04618f [doi]
AB  - Proton exchange fuel cells (PEFCs) are one of the most popular and promising 
      energy conversion devices because of their highly stable and efficient membranes 
      in acidic media, but there is a lack of durable non-noble metal electrocatalysts 
      suitable for acidic environments. Herein, we designed a new type of 
      electrocatalysts consisting of transition metal halide molecules covered by 
      graphene sheets, which is supported by experiments. To rapidly screen the best 
      catalysts from numerous candidate materials, the electronic structures, reaction 
      free energies and overpotentials of those graphene-covered halide catalysts were 
      studied by the first-principles calculations to predict the catalytic activities 
      for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). An 
      intrinsic descriptor, the electrostatic force induced by the metallic ions, was 
      found to well describe the catalytic activities and provide a better 
      understanding of the local electrical field effects on catalytic activities. The 
      spin-down d-band center was also introduced to describe catalytic activities of 
      the catalysts. The results demonstrate that the graphene-covered CrBr2 shows the 
      best bifunctional catalytic activities for fuel cells while graphene-covered CoF2 
      could well facilitate H2O2 production. These catalysts are better than the best 
      commercial noble metal catalysts (e.g., Pt and RuO2) in terms of overpotentials 
      and activities. This work provides a theoretical base for rationally designing 
      durable electrocatalysts with excellent catalytic activities.
FAU - Zhang, Detao
AU  - Zhang D
AD  - College of Chemical Engineering, Beijing University of Chemical Technology, 
      Beijing, 100029, China. Zhanglipeng2011@gmail.com.
FAU - Zhang, Jing
AU  - Zhang J
FAU - Gong, Lele
AU  - Gong L
FAU - Zhu, Yonghao
AU  - Zhu Y
FAU - Zhang, Lipeng
AU  - Zhang L
FAU - Xia, Zhenhai
AU  - Xia Z
LA  - eng
PT  - Journal Article
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2019/10/12 06:00
MHDA- 2019/10/12 06:01
CRDT- 2019/10/12 06:00
PHST- 2019/10/12 06:00 [pubmed]
PHST- 2019/10/12 06:01 [medline]
PHST- 2019/10/12 06:00 [entrez]
AID - 10.1039/c9cp04618f [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2019 Oct 24;21(41):23094-23101. doi: 10.1039/c9cp04618f.