PMID- 36132005
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220924
IS  - 2516-0230 (Electronic)
IS  - 2516-0230 (Linking)
VI  - 4
IP  - 13
DP  - 2022 Jun 28
TI  - First-principles design of hetero CoM (M = 3d, 4d, 5d block metals) double-atom 
      catalysts for oxygen evolution reaction under alkaline conditions.
PG  - 2913-2921
LID - 10.1039/d2na00107a [doi]
AB  - As an extension of single-atom catalysts, the development of double-atom 
      catalysts with high electrocatalytic activity for the oxygen evolution reaction 
      (OER) is vital to facilitate hydrogen production and industrial applications. The 
      CoM (M = 3d, 4d, 5d block metals) homo and double-atom catalysts supported on 
      nitrogen-doped graphene (CoM/N(4)G) were prepared for electrochemical water 
      oxidation under alkaline conditions, and the electrocatalytic activity was 
      studied through density functional theory (DFT) calculations. The hetero 
      CoCu/N(4)G double-atom catalyst indicated the highest OER activity with an onset 
      potential of 0.83 V, while the homo Co(2)/N(4)G catalyst showed a higher onset 
      potential of 1.69 V. The decoupled strain, dopant, and configurational effects 
      based on the notable differences between the homo Co(2)/N(4)G and CoCu/N(4)G 
      explained the enhanced OER activity, implying that the Cu dopant has a crucial 
      impact on boosting the reactivity by reducing the affinity of reaction 
      intermediates. The enhancement could also be understood from the perspective of 
      the electron structure characteristic through d-orbital resolved density of 
      states (ORDOS) (d (z (2)) , d (xz) , d (yz) , d (xy) , and d (x (2)-y (2)) ) 
      analysis. From the ORDOS analysis, we found an apparent alteration of the key 
      orbitals between Co(2)/N(4)G (d (z (2)) , d (xz) , and d (yz) ) and CoCu/N(4)G (d 
      (z2), d (xz) , d (yz) , and d (xy) ) with a substantial change in the overlap 
      ratio (X (d)). This theoretical study offers beneficial insights into developing 
      a strategy for efficient OER catalysts utilizing a double-atom structure.
CI  - This journal is (c) The Royal Society of Chemistry.
FAU - Lee, Eoyoon
AU  - Lee E
AD  - Department of Chemistry and Chemical Engineering, Education and Research Center 
      for Smart Energy Materials and Process, Inha University Incheon 22212 South Korea 
      ham.hyungchul@inha.ac.kr.
FAU - Choi, Sun Hee
AU  - Choi SH
AD  - Center for Hydrogen.Fuel Cell Research, Korea Institute of Science and Technology 
      (KIST) Seoul 02792 Republic of Korea.
FAU - Ham, Hyung Chul
AU  - Ham HC
AUID- ORCID: 0000-0003-0850-584X
AD  - Department of Chemistry and Chemical Engineering, Education and Research Center 
      for Smart Energy Materials and Process, Inha University Incheon 22212 South Korea 
      ham.hyungchul@inha.ac.kr.
AD  - Program in Smart Digital Engineering, Inha University Incheon 22212 Republic of 
      Korea.
LA  - eng
PT  - Journal Article
DEP - 20220531
PL  - England
TA  - Nanoscale Adv
JT  - Nanoscale advances
JID - 101738708
PMC - PMC9417243
COIS- There are no conflicts to declare.
EDAT- 2022/09/23 06:00
MHDA- 2022/09/23 06:01
PMCR- 2022/05/31
CRDT- 2022/09/22 03:31
PHST- 2022/02/15 00:00 [received]
PHST- 2022/05/30 00:00 [accepted]
PHST- 2022/09/22 03:31 [entrez]
PHST- 2022/09/23 06:00 [pubmed]
PHST- 2022/09/23 06:01 [medline]
PHST- 2022/05/31 00:00 [pmc-release]
AID - d2na00107a [pii]
AID - 10.1039/d2na00107a [doi]
PST - epublish
SO  - Nanoscale Adv. 2022 May 31;4(13):2913-2921. doi: 10.1039/d2na00107a. eCollection 
      2022 Jun 28.