Rational catalyst design for oxygen evolution under acidic conditions: strategies toward enhanced electrocatalytic performance

2021 ◽  
Author(s):  
Yu Zhang ◽  
Xiaojuan Zhu ◽  
Guanglu Zhang ◽  
Peidong Shi ◽  
An-Liang Wang
Keyword(s):  
Oxygen Evolution ◽  
Catalyst Design ◽  
Design Strategies ◽  
Electrocatalytic Performance ◽  
Acidic Conditions ◽  
Rational Catalyst Design

Several catalyst design strategies for enhanced OER performance under acidic conditions were summarized, which could provide guidance for the synthesis of more efficient OER electrocatalysts.

Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

2019 ◽  
Author(s):  
Seoin Back ◽  
Kevin Tran ◽  
Zachary Ulissi
Keyword(s):  
Machine Learning ◽  
Oxygen Evolution ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Space ◽  
Density Functional Theory Calculations ◽  
Catalyst Design ◽  
Transition Metal Catalysts ◽  
Oxide Materials ◽  
Design Strategies

<div> <div> <div> <div><p>Developing active and stable oxygen evolution catalysts is a key to enabling various future energy technologies and the state-of-the-art catalyst is Ir-containing oxide materials. Understanding oxygen chemistry on oxide materials is significantly more complicated than studying transition metal catalysts for two reasons: the most stable surface coverage under reaction conditions is extremely important but difficult to understand without many detailed calculations, and there are many possible active sites and configurations on O* or OH* covered surfaces. We have developed an automated and high-throughput approach to solve this problem and predict OER overpotentials for arbitrary oxide surfaces. We demonstrate this for a number of previously-unstudied IrO2 and IrO3 polymorphs and their facets. We discovered that low index surfaces of IrO2 other than rutile (110) are more active than the most stable rutile (110), and we identified promising active sites of IrO2 and IrO3 that outperform rutile (110) by 0.2 V in theoretical overpotential. Based on findings from DFT calculations, we pro- vide catalyst design strategies to improve catalytic activity of Ir based catalysts and demonstrate a machine learning model capable of predicting surface coverages and site activity. This work highlights the importance of investigating unexplored chemical space to design promising catalysts.<br></p></div></div></div></div><div><div><div> </div> </div> </div>

scholarly journals Protic Imidazolium Polymer as Ion Conductor for Improved Oxygen Evolution Performance

Polymers ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 1268 ◽  
Author(s):  
Fangfang Zhang ◽  
Minchen Yang ◽  
Siyi Zhang ◽  
Pengfei Fang
Keyword(s):  
Water Splitting ◽  
Oxygen Evolution ◽  
Conceptual Design ◽  
Oxygen Evolution Reaction ◽  
Ion Conductor ◽  
Electrocatalytic Performance ◽  
New Ideas ◽  
Electrochemical Devices ◽  
Acidic Conditions ◽  
Ion Conductors

Improving the electrocatalytic performance of oxygen evolution reaction (OER) is essential for oxygen-involved electrochemical devices, including water splitting and rechargeable metal–air batteries. In this work, we report that the OER performance of commercial catalysts of IrO2, Co3O4, and Pt-C can be improved by replacing the traditional Nafion® ionomer with newly synthesized copolymers consisting of protonated imidazolium moieties such as ion conductors and binders in electrodes. Specifically, such an improvement in OER performance for all the tested catalysts is more significant in basic and neutral environments than that under acidic conditions. We anticipate that the results will provide new ideas for the conceptual design of electrodes for oxygen-involved electrochemical devices.

scholarly journals Activity and Stability of Oxides During Oxygen Evolution Reaction‐‐‐From Mechanistic Controversies Toward Relevant Electrocatalytic Descriptors

2021 ◽  
Vol 8 ◽  
Author(s):  
Aleksandar R. Zeradjanin ◽  
Justus Masa ◽  
Ioannis Spanos ◽  
Robert Schlögl
Keyword(s):  
Renewable Energy ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Catalyst Design ◽  
Technological Advancement ◽  
Technological Breakthrough ◽  
Support Materials ◽  
Fundamental Understanding ◽  
Rational Catalyst Design

Plotting the roadmap of future “renewable energy highway” requires drastic technological advancement of devices like electrolyzers and fuel cells. Technological breakthrough is practically impossible without advanced fundamental understanding of interfacial energy conversion processes, including electrocatalytic water splitting. Particularly challenging is the oxygen evolution reaction which imposes high demands on the long-term activity of electrocatalysts and electrode support materials. To cross the “Rubicon” and in a deterministic manner claim that we developed principles of rational catalyst design, we need first to comprehend the determinants of electrocatalytic activity as well as character of their time evolution. How reliable are reported activity and stability trends, could we interrelate activity and stability, and how meaningful that relation really is are some of the important questions that have to be tackled in building of a more comprehensive view on critically important anodic oxygen evolution.

Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

2019 ◽  
Author(s):  
Seoin Back ◽  
Kevin Tran ◽  
Zachary Ulissi
Keyword(s):  
Machine Learning ◽  
Oxygen Evolution ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Space ◽  
Density Functional Theory Calculations ◽  
Catalyst Design ◽  
Transition Metal Catalysts ◽  
Oxide Materials ◽  
Design Strategies

<div> <div> <div> <div><p>Developing active and stable oxygen evolution catalysts is a key to enabling various future energy technologies and the state-of-the-art catalyst is Ir-containing oxide materials. Understanding oxygen chemistry on oxide materials is significantly more complicated than studying transition metal catalysts for two reasons: the most stable surface coverage under reaction conditions is extremely important but difficult to understand without many detailed calculations, and there are many possible active sites and configurations on O* or OH* covered surfaces. We have developed an automated and high-throughput approach to solve this problem and predict OER overpotentials for arbitrary oxide surfaces. We demonstrate this for a number of previously-unstudied IrO2 and IrO3 polymorphs and their facets. We discovered that low index surfaces of IrO2 other than rutile (110) are more active than the most stable rutile (110), and we identified promising active sites of IrO2 and IrO3 that outperform rutile (110) by 0.2 V in theoretical overpotential. Based on findings from DFT calculations, we pro- vide catalyst design strategies to improve catalytic activity of Ir based catalysts and demonstrate a machine learning model capable of predicting surface coverages and site activity. This work highlights the importance of investigating unexplored chemical space to design promising catalysts.<br></p></div></div></div></div><div><div><div> </div> </div> </div>

scholarly journals Mechanochemically Synthetized PAN-Based Co-N-Doped Carbon Materials as Electrocatalyst for Oxygen Evolution Reaction

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 290
Author(s):  
Paulette Gómez-López ◽  
José Ángel Salatti-Dorado ◽  
Daily Rodríguez-Padrón ◽  
Manuel Cano ◽  
Clemente G. Alvarado-Beltrán ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Photoelectron Spectroscopy ◽  
Carbon Nanomaterials ◽  
Carbon Materials ◽  
Catalytic Performance ◽  
X Ray Diffraction ◽  
New Class ◽  
Electrocatalytic Performance ◽  
Alkaline Environments ◽  
Metal Doped

We report a new class of polyacrylonitrile (PAN)-based Co-N-doped carbon materials that can act as suitable catalyst for oxygen evolution reactions (OER). Different Co loadings were mechanochemically added into post-consumed PAN fibers. Subsequently, the samples were treated at 300 °C under air (PAN-A) or nitrogen (PAN-N) atmosphere to promote simultaneously the Co3O4 species and PAN cyclization. The resulting electrocatalysts were fully characterized and analyzed by X-ray diffraction (XRD) and photoelectron spectroscopy (XPS), transmission (TEM) and scanning electron (SEM) microscopies, as well as nitrogen porosimetry. The catalytic performance of the Co-N-doped carbon nanomaterials were tested for OER in alkaline environments. Cobalt-doped PAN-A samples showed worse OER electrocatalytic performance than their homologous PAN-N ones. The PAN-N/3% Co catalyst exhibited the lowest OER overpotential (460 mV) among all the Co-N-doped carbon nanocomposites, reaching 10 mA/cm2. This work provides in-depth insights on the electrocatalytic performance of metal-doped carbon nanomaterials for OER.

scholarly journals Quasi-graphitic carbon shell-induced Cu confinement promotes electrocatalytic CO2 reduction toward C2+ products

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Ji-Yong Kim ◽  
Deokgi Hong ◽  
Jae-Chan Lee ◽  
Hyoung Gyun Kim ◽  
Sungwoo Lee ◽  
...  
Keyword(s):  
High Efficiency ◽  
Co2 Reduction ◽  
Value Added ◽  
Material Design ◽  
Catalyst System ◽  
Critical Issue ◽  
Reduction Reaction ◽  
Catalyst Design ◽  
Design Strategies ◽  
Faradaic Efficiency

AbstractFor steady electroconversion to value-added chemical products with high efficiency, electrocatalyst reconstruction during electrochemical reactions is a critical issue in catalyst design strategies. Here, we report a reconstruction-immunized catalyst system in which Cu nanoparticles are protected by a quasi-graphitic C shell. This C shell epitaxially grew on Cu with quasi-graphitic bonding via a gas–solid reaction governed by the CO (g) - CO2 (g) - C (s) equilibrium. The quasi-graphitic C shell-coated Cu was stable during the CO2 reduction reaction and provided a platform for rational material design. C2+ product selectivity could be additionally improved by doping p-block elements. These elements modulated the electronic structure of the Cu surface and its binding properties, which can affect the intermediate binding and CO dimerization barrier. B-modified Cu attained a 68.1% Faradaic efficiency for C2H4 at −0.55 V (vs RHE) and a C2H4 cathodic power conversion efficiency of 44.0%. In the case of N-modified Cu, an improved C2+ selectivity of 82.3% at a partial current density of 329.2 mA/cm2 was acquired. Quasi-graphitic C shells, which enable surface stabilization and inner element doping, can realize stable CO2-to-C2H4 conversion over 180 h and allow practical application of electrocatalysts for renewable energy conversion.

Crystalline Cobalt Oxide Films for Sustained Electrocatalytic Oxygen Evolution under Strongly Acidic Conditions

2017 ◽  
Vol 29 (3) ◽  
pp. 950-957 ◽  
Author(s):  
Jared S. Mondschein ◽  
Juan F. Callejas ◽  
Carlos G. Read ◽  
Jamie Y. C. Chen ◽  
Cameron F. Holder ◽  
...  
Keyword(s):  
Cobalt Oxide ◽  
Oxygen Evolution ◽  
Oxide Films ◽  
Acidic Conditions

The oxygen evolution reaction enabled by transition metal phosphide and chalcogenide pre-catalysts with dynamic changes

2019 ◽  
Vol 55 (60) ◽  
pp. 8744-8763 ◽  
Author(s):  
Wei Li ◽  
Dehua Xiong ◽  
Xuefei Gao ◽  
Lifeng Liu
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Dynamic Changes ◽  
Metal Phosphide ◽  
Electrocatalytic Performance ◽  
Metal Phosphides ◽  
Compositional Changes ◽  
Transition Metal Phosphide ◽  
Transition Metal Phosphides

Dynamic morphological, structural and compositional changes will occur when transition metal phosphides and chalcogenides are used to catalyze the oxygen evolution reaction, which can substantially enhance their electrocatalytic performance.

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