Insight into enhanced hydrogen evolution of single-atom Cu1/TiO2 catalysts from first principles

2021 ◽  
Author(s):  
Lei Zhang ◽  
Hai Bi ◽  
Zhaoyang Wang ◽  
Gang Zhou
Keyword(s):  
Hydrogen Evolution ◽  
First Principles ◽  
Single Atom ◽  
Insight Into

scholarly journals First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

2020 ◽  
Vol 10 (17) ◽  
pp. 5847-5855
Author(s):  
Minttu M. Kauppinen ◽  
Marko M. Melander ◽  
Karoliina Honkala
Keyword(s):  
Thermodynamic Stability ◽  
First Principles ◽  
Single Atom ◽  
Reaction Conditions ◽  
Multi Scale ◽  
Single Atoms ◽  
Thermodynamic Framework ◽  
Insight Into ◽  
Non Equilibrium

Kinetic and thermodynamic stability of single-atom and nanocluster catalysts is addressed under reaction conditions within a DFT-parametrised multi-scale thermodynamic framework combining atomistic, non-equilibrium, and nanothermodynamics.

scholarly journals Synergizing Cu Dimer and N atoms in Graphene Towards an Active Catalyst for Hydrogen Evolution Reaction

2021 ◽  
Author(s):  
Jing Yang ◽  
Zhi Gen Yu ◽  
Yong-Wei Zhang
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Active Catalyst ◽  
Single Atom ◽  
First Principles Calculations

Moving forward from single atom catalysts, here we propose Cu mers coordinated with N atoms in graphene as a potential catalyst for hydrogen evolution reaction (HER) using first-principles calculations. Our...

New Insight into the Mechanism of the Hydrogen Evolution Reaction on MoP(001) from First Principles

2018 ◽  
Vol 10 (24) ◽  
pp. 20429-20439 ◽  
Author(s):  
Yayun Zhang ◽  
Hanwu Lei ◽  
Dengle Duan ◽  
Elmar Villota ◽  
Chao Liu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Insight Into

Rational prediction of multifunctional bilayer single atom catalysts for the hydrogen evolution, oxygen evolution and oxygen reduction reactions

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20413-20424
Author(s):  
Riming Hu ◽  
Yongcheng Li ◽  
Fuhe Wang ◽  
Jiaxiang Shang
Keyword(s):  
Oxygen Reduction ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Single Atom ◽  
Reduction Reactions ◽  
Oxygen Reduction Reactions

Bilayer single atom catalysts can serve as promising multifunctional electrocatalysts for the HER, ORR, and OER.

Engineering MoTe2 and Janus SeMoTe nanosheet structures: First-principles roadmap and practical uses in hydrogen evolution reactions and symmetric supercapacitors

Nano Energy ◽  
2021 ◽  
pp. 106161
Author(s):  
Dhanasekaran Vikraman ◽  
Sajjad Hussain ◽  
Iqra Rabani ◽  
Asad Feroze ◽  
Muhammad Ali ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
First Principles ◽  
Hydrogen Evolution Reactions

scholarly journals Electronic metal–support interaction modulates single-atom platinum catalysis for hydrogen evolution reaction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yi Shi ◽  
Zhi-Rui Ma ◽  
Yi-Ying Xiao ◽  
Yun-Chao Yin ◽  
Wen-Mao Huang ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Structure Activity Relationship ◽  
Atomic Level ◽  
Single Atom ◽  
Activity Relationship ◽  
Support Interaction ◽  
Structure Activity ◽  
Metal Support Interaction ◽  
Metal Support

AbstractTuning metal–support interaction has been considered as an effective approach to modulate the electronic structure and catalytic activity of supported metal catalysts. At the atomic level, the understanding of the structure–activity relationship still remains obscure in heterogeneous catalysis, such as the conversion of water (alkaline) or hydronium ions (acid) to hydrogen (hydrogen evolution reaction, HER). Here, we reveal that the fine control over the oxidation states of single-atom Pt catalysts through electronic metal–support interaction significantly modulates the catalytic activities in either acidic or alkaline HER. Combined with detailed spectroscopic and electrochemical characterizations, the structure–activity relationship is established by correlating the acidic/alkaline HER activity with the average oxidation state of single-atom Pt and the Pt–H/Pt–OH interaction. This study sheds light on the atomic-level mechanistic understanding of acidic and alkaline HER, and further provides guidelines for the rational design of high-performance single-atom catalysts.

First principles and machine learning based superior catalytic activities and selectivities for N2 reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

2021 ◽  
Author(s):  
Mohammad Zafari ◽  
Arun S. Nissimagoudar ◽  
Muhammad Umer ◽  
Geunsik Lee ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
First Principles ◽  
Conjugated Polymer ◽  
2D Materials ◽  
Single Atom ◽  
Vacancy Defects ◽  
Catalytic Activities ◽  
Polymer Supported ◽  
New Machine

The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.

Identifying the Activity Origin of a Cobalt Single‐Atom Catalyst for Hydrogen Evolution Using Supervised Learning

2021 ◽  
pp. 2100547
Author(s):  
Xinghui Liu ◽  
Lirong Zheng ◽  
Chenxu Han ◽  
Hongxiang Zong ◽  
Guang Yang ◽  
...  
Keyword(s):  
Supervised Learning ◽  
Hydrogen Evolution ◽  
Single Atom
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