scholarly journals Fine Tuning Electronic Structure of Catalysts through Atomic Engineering for Enhanced Hydrogen Evolution

2018 ◽  
Vol 8 (24) ◽  
pp. 1800789 ◽  
Author(s):  
Yichao Huang ◽  
Jun Hu ◽  
Haoxiang Xu ◽  
Wei Bian ◽  
Jingxuan Ge ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Fine Tuning ◽  
Atomic Engineering

Engineering the electronic structure of 1T′-ReS2 through nitrogen implantation for enhanced alkaline hydrogen evolution

2020 ◽  
Vol 8 (23) ◽  
pp. 11607-11616 ◽  
Author(s):  
Qiaozhi Sun ◽  
Biao Zhang ◽  
Lechen Diao ◽  
Biao Chen ◽  
Kai Song ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Nitrogen Implantation ◽  
Atomic Engineering

Controllable atomic engineering of N into 1T′-phase ReS2 regulates the electronic structure and leads to enhanced alkaline hydrogen evolution.

Electronic structure engineering of single atomic Ru by Ru nanoparticles to enable enhanced activity for alkaline water reduction

2019 ◽  
Vol 7 (33) ◽  
pp. 19531-19538 ◽  
Author(s):  
Qi Hu ◽  
Guomin Li ◽  
Xiaowan Huang ◽  
Ziyu Wang ◽  
Hengpan Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electronic Structures ◽  
Alkaline Water ◽  
Water Reduction ◽  
Ru Nanoparticles ◽  
Enhanced Activity ◽  
Structure Engineering

The electronic structures of single atomic Ru (SA-Ru) were suitably optimized by nearby Ru NPs for boosting the hydrogen evolution reaction (HER) over SA-Ru.

scholarly journals Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yamei Sun ◽  
Ziqian Xue ◽  
Qinglin Liu ◽  
Yaling Jia ◽  
Yinle Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Catalyst Design ◽  
Single Atom ◽  
Hydrogen Energy ◽  
Structure Of Metal ◽  
Metal Organic

AbstractDeveloping high-performance electrocatalysts toward hydrogen evolution reaction is important for clean and sustainable hydrogen energy, yet still challenging. Herein, we report a single-atom strategy to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru. Significantly, the obtained NiRu0.13-BDC exhibits outstanding hydrogen evolution activity in all pH, especially with a low overpotential of 36 mV at a current density of 10 mA cm−2 in 1 M phosphate buffered saline solution, which is comparable to commercial Pt/C. X-ray absorption fine structures and the density functional theory calculations reveal that introducing Ru single-atom can modulate electronic structure of metal center in the MOF, leading to the optimization of binding strength for H2O and H*, and the enhancement of HER performance. This work establishes single-atom strategy as an efficient approach to modulate electronic structure of MOFs for catalyst design.

meso-Expanded Co(III)corroles through Suzuki-Miyaura couplings: Synthesis and tunable electrocatalytic hydrogen evolutions and oxygen reductions

2021 ◽  
pp. A-I
Author(s):  
Xifeng Zhang ◽  
Wenwu Guo ◽  
Weihua Zhu ◽  
Xu Liang
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Structural Characterization ◽  
Coupling Reactions ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Oxygen Reduction Reactions ◽  
Structure Property Relationships ◽  
Hydrogen Evolution Reactions ◽  
Positional Isomerism

In this study, four meso-expanded Co(III)corroles at meta-positions through Suzuki–Miyaura coupling reactions and their structural characterization are successfully accomplished and reported. An analysis of the structure–property relationships by spectroscopy, electrochemistry and electrochemical catalysis demonstrate how the positional isomerism influence the electronic structure and their catalytic behaviors of hydrogen evolution reactions (HERs) and oxygen reduction reactions (ORRs).

scholarly journals Selective 13C labelling reveals the electronic structure of flavocoenzyme radicals

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Erik Schleicher ◽  
Stephan Rein ◽  
Boris Illarionov ◽  
Ariane Lehmann ◽  
Tarek Al Said ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Blue Light ◽  
Density Functional ◽  
Double Resonance ◽  
Density Functional Theory Calculations ◽  
Microwave Frequency ◽  
Fine Tuning ◽  
Electron Nuclear Double Resonance ◽  
Intermediate Radical ◽  
Wide Range

AbstractFlavocoenzymes are nearly ubiquitous cofactors that are involved in the catalysis and regulation of a wide range of biological processes including some light-induced ones, such as the photolyase-mediated DNA repair, magnetoreception of migratory birds, and the blue-light driven phototropism in plants. One of the factors that enable versatile flavin-coenzyme biochemistry and biophysics is the fine-tuning of the cofactor’s frontier orbital by interactions with the protein environment. Probing the singly-occupied molecular orbital (SOMO) of the intermediate radical state of flavins is therefore a prerequisite for a thorough understanding of the diverse functions of the flavoprotein family. This may be ultimately achieved by unravelling the hyperfine structure of a flavin by electron paramagnetic resonance. In this contribution we present a rigorous approach to obtaining a hyperfine map of the flavin’s chromophoric 7,8-dimethyl isoalloxazine unit at an as yet unprecedented level of resolution and accuracy. We combine powerful high-microwave-frequency/high-magnetic-field electron–nuclear double resonance (ENDOR) with 13C isotopologue editing as well as spectral simulations and density functional theory calculations to measure and analyse 13C hyperfine couplings of the flavin cofactor in DNA photolyase. Our data will provide the basis for electronic structure considerations for a number of flavin radical intermediates occurring in blue-light photoreceptor proteins.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

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