Journal Article10.1002/ANIE.201407031
Advancing the Electrochemistry of the Hydrogen-Evolution Reaction through Combining Experiment and Theory
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TL;DR: A critical appraisal of both theoretical and experimental studies of HER electrocatalysts with special emphasis on the electronic structure, surface (electro)chemistry, and molecular design addresses the importance of correlating theoretical calculations and electrochemical measurements toward better understanding of Her electrocatalysis at the atomic level.
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Abstract: The electrocatalytic hydrogen-evolution reaction (HER), as the main step of water splitting and the cornerstone of exploring the mechanism of other multi-electron transfer electrochemical processes, is the subject of extensive studies. A large number of high-performance electrocatalysts have been developed for HER accompanied by recent significant advances in exploring its electrochemical nature. Herein we present a critical appraisal of both theoretical and experimental studies of HER electrocatalysts with special emphasis on the electronic structure, surface (electro)chemistry, and molecular design. It addresses the importance of correlating theoretical calculations and electrochemical measurements toward better understanding of HER electrocatalysis at the atomic level. Fundamental concepts in the computational quantum chemistry and its relation to experimental electrochemistry are also presented along with some featured examples.
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References
Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications
T. Hofmann,Ted H. Yu,Michael Folse,Lothar Weinhardt,Lothar Weinhardt,Marcus Bär,Marcus Bär,Marcus Bär,Yufeng Zhang,Yufeng Zhang,Boris V. Merinov,Deborah J. Myers,William A. Goddard,Clemens Heske,Clemens Heske +14 more
TL;DR: In this paper, photoelectron spectroscopy (PES) was used to investigate the valence band structures of eight transition metals (Fe, Co, Ni, Cu, Pd, Ag, Pt, Au) using He I, He II, and monochromatized Al Kα excitation.
d-Band catalysis in electrochemistry.
TL;DR: In this article, the first theory for electrochemical electron transfer reaction that can account for specific catalytic effects was developed, and it was applied to the breaking of a bond in a diatomic molecule.
109
Screening of electrocatalytic materials for hydrogen evolution
TL;DR: A general scheme for high-throughput screening of electrocatalysts is presented, systematically exploiting a collection of theoretical and experimental materials databases, supplemented with quantum mechanical calculations, to identify systems that meet a set of pre-imposed selection criteria.
96
Spectroscopic link between adsorption site occupation and local surface chemical reactivity
Alessandro Baraldi,Silvano Lizzit,Giovanni Comelli,M. Kiskinova,Renzo Rosei,Karoliina Honkala,Jens K. Nørskov +6 more
TL;DR: Theoretical calculations rationalize the results for transition metal surfaces in terms of the energy shift of the d-band center of mass and this proves that adsorbate-induced SCL shifts provide a spectroscopic measure of local surface reactivity.