TY - JOUR
T1 - Probing the Irregular Lattice Strain-Induced Electronic Structure Variations on Late Transition Metals for Boosting the Electrocatalyst Activity
AU - Wu, Tong
AU - Sun, Mingzi
AU - Huang, Bolong
N1 - Funding Information:
The authors gratefully acknowledge the support of the Natural Science Foundation of China (Grant No.: NSFC 21771156) and the Early Career Scheme (ECS) fund (Grant No.: PolyU 253026/16P) from the Research Grant Council (RGC) in Hong Kong.
Funding Information:
The authors gratefully acknowledge the support of the Natural Science Foundation of China (Grant No.: NSFC 21771156) and the Early Career Scheme (ECS) fund (Grant No.: PolyU 253026/16P) from the Research Grant Council (RGC) in Hong Kong.
Publisher Copyright:
© 2020 Wiley-VCH GmbH
PY - 2020/9/1
Y1 - 2020/9/1
N2 - Owing to the simplicity in practice and continuous fine-tuning ability toward the binding strengths of adsorbates, the strain effect is intensively explored, especially focused on the modulation of catalytic activity in transition metal (TM) based electrocatalysts. Recently, more and more abnormal cases have been found that cannot be explained by the conventional simplified models. In this work, the strain effects in five late TMs, Fe, Co, Ni, Pd, and Pt are studied in-depth regarding the facet engineering, the surface atom density, and the d-band center. Interestingly, the irregular response of Fe lattice to the applied strain is identified, indicating the untapped potential of achieving the phase change by precise strain modulation. For the complicated high-index facets, the surface atom density has become the pivotal factor in determining the surface stability and electroactivity, which identifies the potential of high entropy alloys (HEA) in electrocatalysis. The work supplies insightful understanding and significant references for future research in subtle modulation of electroactivity based on the precise facet engineering in the more complex facets and morphologies.
AB - Owing to the simplicity in practice and continuous fine-tuning ability toward the binding strengths of adsorbates, the strain effect is intensively explored, especially focused on the modulation of catalytic activity in transition metal (TM) based electrocatalysts. Recently, more and more abnormal cases have been found that cannot be explained by the conventional simplified models. In this work, the strain effects in five late TMs, Fe, Co, Ni, Pd, and Pt are studied in-depth regarding the facet engineering, the surface atom density, and the d-band center. Interestingly, the irregular response of Fe lattice to the applied strain is identified, indicating the untapped potential of achieving the phase change by precise strain modulation. For the complicated high-index facets, the surface atom density has become the pivotal factor in determining the surface stability and electroactivity, which identifies the potential of high entropy alloys (HEA) in electrocatalysis. The work supplies insightful understanding and significant references for future research in subtle modulation of electroactivity based on the precise facet engineering in the more complex facets and morphologies.
KW - crystal facet
KW - d-band-center
KW - density functional theory
KW - late transition metals
KW - strain effect
UR - http://www.scopus.com/inward/record.url?scp=85089469729&partnerID=8YFLogxK
U2 - 10.1002/smll.202002434
DO - 10.1002/smll.202002434
M3 - Journal article
C2 - 32815291
AN - SCOPUS:85089469729
VL - 16
JO - Small
JF - Small
SN - 1613-6810
IS - 38
M1 - 2002434
ER -