Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation aid

AbstractFor efficient water splitting, it is essential to develop inexpensive and super-efficient electrocatalysts for the oxygen evolution reaction (OER). Herein, we report a phosphate-based electrocatalyst [Fe3Co(PO4)4@reduced-graphene-oxide(rGO)] showing outstanding OER performance (much higher than state-of-the-art Ir/C catalysts), the design of which was aided by first-principles calculations. This electrocatalyst displays low overpotential (237 mV at high current density 100 mA cm−2 in 1 M KOH), high turnover frequency (TOF: 0.54 s−1), high Faradaic efficiency (98%), and long-term durability. Its remarkable performance is ascribed to the optimal free energy for OER at Fe sites and efficient mass/charge transfer. When a Fe3Co(PO4)4@rGO anodic electrode is integrated with a Pt/C cathodic electrode, the electrolyzer requires only 1.45 V to achieve 10 mA cm−2 for whole water splitting in 1 M KOH (1.39 V in 6 M KOH), which is much smaller than commercial Ir-C//Pt-C electrocatalysts. This cost-effective powerful oxygen production material with carbon-supporting substrates offers great promise for water splitting.

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Antithrombotic Therapy for DVT/PE

Hämostaseologie ◽

10.1055/s-0038-1659983 ◽

1997 ◽

Vol 17 (03) ◽

pp. 161-162

Author(s):

Thomas Hyers

Keyword(s):

Molecular Weight ◽

Low Molecular Weight Heparin ◽

Oral Anticoagulants ◽

Cost Effective ◽

Therapeutic Agents ◽

Great Promise ◽

Term Therapy ◽

Low Molecular Weight ◽

Long Term Therapy

SummaryProblems with unfractionated heparin as an antithrombotic have led to the development of new therapeutic agents. Of these, low molecular weight heparin shows great promise and has led to out-patient therapy of DVT/PE in selected patients. Oral anticoagulants remain the choice for long-term therapy. More cost-effective ways to give oral anticoagulants are needed.

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First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽

10.1039/d1ra04534b ◽

2021 ◽

Vol 11 (42) ◽

pp. 26432-26443

Author(s):

Chol-Hyok Ri ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

Yun-Hyok Kye ◽

Se-Hun Ryang ◽

...

Keyword(s):

Optical Properties ◽

Water Splitting ◽

Potassium Iodide ◽

Solid Solutions ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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Impact of Reducing Agents on the Ammonia Sensing Performance of Silver Decorated Reduced Graphene Oxide: Experiment and First Principles Calculations

Applied Surface Science ◽

10.1016/j.apsusc.2021.149886 ◽

2021 ◽

pp. 149886

Author(s):

Sivalingam Muthu Mariappan ◽

E. Mathan Kumar ◽

Udo Schwingenschlögl ◽

Thangeeswari Tharmar ◽

Elangovan Vinoth ◽

...

Keyword(s):

Graphene Oxide ◽

Reduced Graphene Oxide ◽

First Principles ◽

Reducing Agents ◽

First Principles Calculations ◽

Ammonia Sensing ◽

Reduced Graphene ◽

Sensing Performance

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SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

Journal of Materials Chemistry C ◽

10.1039/d1tc01278a ◽

2021 ◽

Author(s):

Peishen Shang ◽

Chunxiao Zhang ◽

Mengshi Zhou ◽

Chaoyu He ◽

Tao Ouyang ◽

...

Keyword(s):

Energy Harvesting ◽

Solar Energy ◽

Water Splitting ◽

First Principles ◽

Type Ii ◽

Two Dimensional ◽

First Principles Calculations ◽

Solar Energy Harvesting ◽

Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

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Highly CO Selective Trimetallic Metal-Organic Framework Electrocatalyst for the Electrochemical Reduction of CO2

Catalysts ◽

10.3390/catal11050537 ◽

2021 ◽

Vol 11 (5) ◽

pp. 537

Author(s):

Tran-Van Phuc ◽

Jin-Suk Chung ◽

Seung-Hyun Hur

Keyword(s):

High Current Density ◽

Metal Organic Framework ◽

Faradaic Efficiency ◽

Onset Potential ◽

Long Term Stability ◽

Metal Organic ◽

Reduction Of Co2 ◽

Electrocatalytic Reduction Of Co2 ◽

Organic Framework

Pd, Cu, and Zn trimetallic metal-organic framework electrocatalysts (PCZs) based on benzene-1,3,5-tricarboxylic were synthesized using a simple solvothermal synthesis. The as-synthesized PCZ catalysts exhibited as much as 95% faradaic efficiency towards CO, with a high current density, low onset potential, and excellent long-term stability during the electrocatalytic reduction of CO2.

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Tuning the cationic ratio of Fe1CoxNiyP integrated on Vertically aligned reduced graphene oxide array via electroless plating as efficient self-supported bifunctional electrocatalyst for water splitting

Journal of Electrochemical Energy Conversion and Storage ◽

10.1115/1.4052533 ◽

2021 ◽

pp. 1-33

Author(s):

Kaiming Guo ◽

Firdoz Shaik ◽

Jine Yang ◽

Bin Jiang

Keyword(s):

Graphene Oxide ◽

Reduced Graphene Oxide ◽

Water Splitting ◽

Electroless Plating ◽

Cost Effective ◽

Bifunctional Electrocatalyst ◽

Reduced Graphene ◽

Wide Ph Range ◽

Vertically Aligned ◽

Ph Range

Abstract Water splitting is considered as a potential sustainable and green technology for producing mass hydrogen and oxygen. A cost-effective self-supported stable electrocatalyst with excellent electrocatalytic performance in a wide pH range is greatly required for water splitting. This work reports on the synthesis and anchoring of Fe1CoxNiyP nanoparticles on vertically aligned reduced graphene oxide array (VrGO) via electroless plating. The catalytic activity of Fe1CoxNiyP nanoparticles is tuned finely by tailoring the cationic ratio of Co and Ni. Fe1Co2Ni1P/VrGO exhibits the lowest overpotential (58 and 110 mV) at 10 mA cm−2 and lowest tafel slope (31 and 33 mV dec−1) for hydrogen evolution reaction in 1.0 M KOH and 0.5 M H2SO4 respectively. Fe1Co1Ni2P/VrGO exhibits the lowest overpotential (173 mV) at 10 mA cm−2 with lowest tafel slope (47 mV dec-1) for oxygen evolution reaction. The enhanced performance of the electrocatalyst is attributed to improved electrical conductivity, synergistic effects and beneficial electronic states caused by the appropriate atomic ratio of Co and Ni in the bifunctional electrocatalyst. This study helps to explore the effect of variable cationic ratio in the cost-effective ternary iron group metal phosphides electrocatalysts to achieve enhanced electrocatalytic performance for water splitting in a wide pH range.

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Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽

10.1039/c5ra26873g ◽

2016 ◽

Vol 6 (34) ◽

pp. 28484-28488 ◽

Cited By ~ 25

Author(s):

Dandan Wang ◽

DongXue Han ◽

Lei Liu ◽

Li Niu

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Water Splitting ◽

First Principles ◽

First Principles Calculations ◽

Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

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Designing efficient doped NiOOH catalysts for water splitting with first principles calculations

ChemistrySelect ◽

10.1002/slct.201600135 ◽

2016 ◽

Vol 1 (5) ◽

pp. 911-916 ◽

Cited By ~ 15

Author(s):

Jeremie Zaffran ◽

Maytal Caspary Toroker

Keyword(s):

Water Splitting ◽

First Principles ◽

First Principles Calculations

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Two-dimensional penta-SiAs2: a potential metal-free photocatalyst for overall water splitting

Journal of Materials Chemistry C ◽

10.1039/d0tc01206h ◽

2020 ◽

Vol 8 (34) ◽

pp. 11980-11987

Author(s):

Kai Zheng ◽

Heping Cui ◽

Houcai Luo ◽

Jiabing Yu ◽

Shaogang Wang ◽

...

Keyword(s):

Water Splitting ◽

First Principles ◽

Photocatalytic Performance ◽

Two Dimensional ◽

First Principles Calculations ◽

Metal Free ◽

Overall Water Splitting

We thoroughly investigated the photocatalytic performance of novel 2D penta-SiAs2 as an efficient photocatalyst based on first-principles calculations.

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