On the Design of Donor–Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment

2018 ◽  
Vol 122 (47) ◽  
pp. 26876-26888 ◽  
Author(s):  
Giane Damas ◽  
Cleber F. N. Marchiori ◽  
C. Moyses Araujo
Keyword(s):  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Photocatalytic Hydrogen Evolution ◽  
Donor Acceptor

scholarly journals Conjugated Polymer Donor-Molecular Acceptor Nanohybrids for Photocatalytic Hydrogen Evolution

2019 ◽  
Author(s):  
Haofan Yang ◽  
Xiaobo Li ◽  
Reiner Sebastian Sprick ◽  
Andrew I. Cooper
Keyword(s):  
Photocatalytic Activity ◽  
Charge Transfer ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Conjugated Polymer ◽  
Apparent Quantum Yield ◽  
High Hydrogen ◽  
Photocatalytic Hydrogen Evolution ◽  
Efficient Charge ◽  
Donor Acceptor

A library of 237 organic binary/ternary nanohybrids consisting of conjugated polymers donors and both fullerene and non-fullerene molecular acceptors was prepared and screened for sacrificial photocatalytic hydrogen evolution. These donor-acceptor nanohybrids (DANHs) showed significantly enhanced hydrogen evolution rates compared with the parent donor or acceptor compounds. DANHs of <a></a><a>a polycarbazole</a>-based donor combined with a methanofullerene acceptor (PCDTBT/PC<sub>60</sub>BM) showed a high hydrogen evolution rate of 105.2 mmol g<sup>-1</sup> h<sup>-1</sup> under visible light (λ > 420 nm). This DANH photocatalyst produced 5.9 times more hydrogen than a sulfone-containing polymer (P10) under the same conditions, which is one of the most efficient organic photocatalysts reported so far. An apparent quantum yield of hydrogen evolution of 3.0 % at 595 nm was measured for this DANH. The photocatalytic activity of the DANHs, which in optimized cases reached 179.0 mmol g<sup>-1</sup> h<sup>-1</sup>, is attributed to efficient charge transfer at the polymer donor/molecular acceptor interface. We also show that ternary donor<sub>A</sub>-donor<sub>B</sub>-acceptor nanohybrids can give higher activities than binary donor-acceptor hybrids in some cases.

Significant improvement of photocatalytic hydrogen evolution of diketopyrrolopyrrole-based donor–acceptor conjugated polymers through side-chain engineering

2019 ◽  
Vol 10 (47) ◽  
pp. 6473-6480 ◽  
Author(s):  
Ruimin Diao ◽  
Haonan Ye ◽  
Zhicheng Yang ◽  
Shicong Zhang ◽  
Kangyi Kong ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Evolution Rate ◽  
Side Chain ◽  
Photocatalytic Hydrogen Evolution ◽  
Hydrogen Evolution Rate ◽  
Donor Acceptor

The hydrogen evolution rate of PDPP3B-O4 with butoxy chain was 5.53 mmol h−1 g−1 with 1% Pt loading (λ > 400 nm), increased 110 times than PDPP3B-C8 with octyl chain due to wider absorption spectrum and better wettability via side chain engineering.

scholarly journals Conjugated Polymer Donor-Molecular Acceptor Nanohybrids for Photocatalytic Hydrogen Evolution

2019 ◽  
Author(s):  
Haofan Yang ◽  
Xiaobo Li ◽  
Reiner Sebastian Sprick ◽  
Andrew I. Cooper
Keyword(s):  
Photocatalytic Activity ◽  
Charge Transfer ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Conjugated Polymer ◽  
Apparent Quantum Yield ◽  
High Hydrogen ◽  
Photocatalytic Hydrogen Evolution ◽  
Efficient Charge ◽  
Donor Acceptor

A library of 237 organic binary/ternary nanohybrids consisting of conjugated polymers donors and both fullerene and non-fullerene molecular acceptors was prepared and screened for sacrificial photocatalytic hydrogen evolution. These donor-acceptor nanohybrids (DANHs) showed significantly enhanced hydrogen evolution rates compared with the parent donor or acceptor compounds. DANHs of <a></a><a>a polycarbazole</a>-based donor combined with a methanofullerene acceptor (PCDTBT/PC<sub>60</sub>BM) showed a high hydrogen evolution rate of 105.2 mmol g<sup>-1</sup> h<sup>-1</sup> under visible light (λ > 420 nm). This DANH photocatalyst produced 5.9 times more hydrogen than a sulfone-containing polymer (P10) under the same conditions, which is one of the most efficient organic photocatalysts reported so far. An apparent quantum yield of hydrogen evolution of 3.0 % at 595 nm was measured for this DANH. The photocatalytic activity of the DANHs, which in optimized cases reached 179.0 mmol g<sup>-1</sup> h<sup>-1</sup>, is attributed to efficient charge transfer at the polymer donor/molecular acceptor interface. We also show that ternary donor<sub>A</sub>-donor<sub>B</sub>-acceptor nanohybrids can give higher activities than binary donor-acceptor hybrids in some cases.

Effects of a Ni cocatalyst on the photocatalytic hydrogen evolution reaction of anatase TiO2 by first-principles calculations

2020 ◽  
Vol 44 (14) ◽  
pp. 5428-5437 ◽  
Author(s):  
Ping Zhuang ◽  
Haiying Yue ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Free Energy ◽  
Hydrogen Evolution ◽  
Gibbs Free Energy ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Photocatalytic Hydrogen Evolution

Loading Nin clusters on anatase TiO2 surfaces remarkably reduces the Gibbs free energy of the photocatalytic hydrogen evolution reaction.

scholarly journals Conjugated Polymer Donor-Molecular Acceptor Nanohybrids for Photocatalytic Hydrogen Evolution

2019 ◽  
Author(s):  
Haofan Yang ◽  
Xiaobo Li ◽  
Reiner Sebastian Sprick ◽  
Andrew I. Cooper
Keyword(s):  
Photocatalytic Activity ◽  
Charge Transfer ◽  
Conjugated Polymers ◽  
Hydrogen Evolution ◽  
Conjugated Polymer ◽  
Apparent Quantum Yield ◽  
High Hydrogen ◽  
Photocatalytic Hydrogen Evolution ◽  
Efficient Charge ◽  
Donor Acceptor

A library of 237 organic binary/ternary nanohybrids consisting of conjugated polymers donors and both fullerene and non-fullerene molecular acceptors was prepared and screened for sacrificial photocatalytic hydrogen evolution. These donor-acceptor nanohybrids (DANHs) showed significantly enhanced hydrogen evolution rates compared with the parent donor or acceptor compounds. DANHs of <a></a><a>a polycarbazole</a>-based donor combined with a methanofullerene acceptor (PCDTBT/PC<sub>60</sub>BM) showed a high hydrogen evolution rate of 105.2 mmol g<sup>-1</sup> h<sup>-1</sup> under visible light (λ > 420 nm). This DANH photocatalyst produced 5.9 times more hydrogen than a sulfone-containing polymer (P10) under the same conditions, which is one of the most efficient organic photocatalysts reported so far. An apparent quantum yield of hydrogen evolution of 3.0 % at 595 nm was measured for this DANH. The photocatalytic activity of the DANHs, which in optimized cases reached 179.0 mmol g<sup>-1</sup> h<sup>-1</sup>, is attributed to efficient charge transfer at the polymer donor/molecular acceptor interface. We also show that ternary donor<sub>A</sub>-donor<sub>B</sub>-acceptor nanohybrids can give higher activities than binary donor-acceptor hybrids in some cases.

First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

2021 ◽  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin
Keyword(s):  
Renewable Energy ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Energy Applications ◽  
Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation

2018 ◽  
Vol 20 (20) ◽  
pp. 13757-13764 ◽  
Author(s):  
Yanfeng Ma ◽  
Guangtao Yu ◽  
Ting Wang ◽  
Chenghui Zhang ◽  
Xuri Huang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Deep Understanding ◽  
Atomic Level ◽  
Highly Efficient ◽  
Tungsten Phosphide

A deep understanding of HER catalytic activity of tungsten phosphide at the atomic level and its effective improvement by introducing a monovacancy.

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