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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Interplay between Defects and Short-Range Disorder Manipulating the Oxygen Evolution Reaction on a Layered Double Hydroxide Electrocatalyst
AU - Li, Zixian
AU - Yang, Jiangrong
AU - Gao, Rui
AU - Xu, Si-Min
AU - Kong, Xianggui
AU - Hua, Xiao
AU - Zhao, Pu
AU - Hao, Haigang
AU - O’Hare, Dermot
AU - Zhao, Yufei
PY - 2024/2/22
Y1 - 2024/2/22
N2 - Improving the efficiency of the oxygen evolution reaction (OER) is crucial for advancing sustainable and environmentally friendly hydrogen energy. Layered double hydroxides (LDHs) have emerged as promising electrocatalysts for the OER. However, a thorough understanding of the impact of structural disorder and defects on the catalytic activity of LDHs remains limited. In this work, a series of NiAl-LDH models are systematically constructed, and their OER performance is rigorously screened through theoretical density functional theory. The acquired results unequivocally reveal that the energy increase induced by structural disorder is effectively counteracted at the defect surface, indicating the coexistence of defects and disorder. Notably, it is ascertained that the simultaneous presence of defects and disorder synergistically augments the catalytic activity of LDHs in the context of the OER. These theoretical findings offer valuable insights into the design of highly efficient OER catalysts while also shedding light on the efficacy of LDH electrocatalysts.
AB - Improving the efficiency of the oxygen evolution reaction (OER) is crucial for advancing sustainable and environmentally friendly hydrogen energy. Layered double hydroxides (LDHs) have emerged as promising electrocatalysts for the OER. However, a thorough understanding of the impact of structural disorder and defects on the catalytic activity of LDHs remains limited. In this work, a series of NiAl-LDH models are systematically constructed, and their OER performance is rigorously screened through theoretical density functional theory. The acquired results unequivocally reveal that the energy increase induced by structural disorder is effectively counteracted at the defect surface, indicating the coexistence of defects and disorder. Notably, it is ascertained that the simultaneous presence of defects and disorder synergistically augments the catalytic activity of LDHs in the context of the OER. These theoretical findings offer valuable insights into the design of highly efficient OER catalysts while also shedding light on the efficacy of LDH electrocatalysts.
KW - General Materials Science
KW - Physical and Theoretical Chemistry
U2 - 10.1021/acs.jpclett.3c02885
DO - 10.1021/acs.jpclett.3c02885
M3 - Journal article
VL - 15
SP - 2006
EP - 2014
JO - The Journal of Physical Chemistry Letters
JF - The Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 7
ER -