A highly efficient Z-scheme B-doped g-C3N4/SnS2 photocatalyst for CO2 reduction reaction: a computational study

2018 ◽  
Vol 6 (42) ◽  
pp. 21056-21063 ◽  
Author(s):  
Yue-Lin Wang ◽  
Yu Tian ◽  
Zhong-Ling Lang ◽  
Wei Guan ◽  
Li-Kai Yan
Keyword(s):  
Photocatalytic Activity ◽  
Computational Study ◽  
Co2 Reduction ◽  
Reduction Reaction ◽  
Highly Efficient ◽  
Co2 Reduction Reaction

The CO2 reduction reaction on Z-scheme B-doped g-C3N4/SnS2 was investigated by DFT, exhibiting a highly efficient photocatalytic activity.

Carbon nitride derivatives as photocatalysts for the CO2 reduction reaction: computational study

2021 ◽  
Vol 23 (5) ◽  
pp. 3401-3406
Author(s):  
Siru Li ◽  
Yu Tian ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Carbon Nitride ◽  
Computational Study ◽  
Co2 Reduction ◽  
Environmental Problems ◽  
Reduction Reaction ◽  
Photocatalytic Reduction ◽  
Energy Crisis ◽  
Promising Strategy ◽  
Co2 Reduction Reaction

Photocatalytic reduction of CO2 to hydrocarbons is considered to be a promising strategy to solve the energy crisis and environmental problems.

N-Doped Nanoporous Carbon from Biomass as a Highly Efficient Electrocatalyst for the CO2 Reduction Reaction

2019 ◽  
Vol 7 (5) ◽  
pp. 5249-5255 ◽  
Author(s):  
Pengfei Yao ◽  
Yanling Qiu ◽  
Taotao Zhang ◽  
Panpan Su ◽  
Xianfeng Li ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Nanoporous Carbon ◽  
Reduction Reaction ◽  
Highly Efficient ◽  
Co2 Reduction Reaction

Graphdiyne-supported single-cluster electrocatalysts for highly efficient carbon dioxide reduction reaction

Nanoscale ◽  
2021 ◽  
Author(s):  
Pingji Ge ◽  
Xingwu Zhai ◽  
Xiaoyue Liu ◽  
Yinglun Liu ◽  
Xiaodong Yang ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Co2 Emissions ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
Reduction Reaction ◽  
Promising Technology ◽  
Highly Efficient ◽  
Electrochemical Co2 Reduction ◽  
Co2 Reduction Reaction ◽  
Single Cluster

Electrochemical CO2 reduction reaction (CO2RR) has become a promising technology to resolve the globally accelerating CO2 emissions and produce chemical fuels. In this work, the electrocatalytic performance of the transition...

scholarly journals DFT Study on Regulating the Electronic Structure and CO2 Reduction Reaction in BiOBr/Sulphur-Doped G-C3N4 S-Scheme Heterojunctions

2021 ◽  
Vol 3 ◽  
Author(s):  
Xingang Fei ◽  
Liuyang Zhang ◽  
Jiaguo Yu ◽  
Bicheng Zhu
Keyword(s):  
Photocatalytic Activity ◽  
Electric Field ◽  
Density Functional ◽  
Co2 Reduction ◽  
Photogenerated Electron ◽  
Reduction Reaction ◽  
High Photocatalytic Activity ◽  
Reduction Activity ◽  
Element Doping ◽  
Co2 Reduction Reaction

Photocatalytic CO2 reduction is a promising method to mitigate the greenhouse effect and energy shortage problem. Development of effective photocatalysts is vital in achieving high photocatalytic activity. Herein, the S-scheme heterojunctions composed by BiOBr and g-C3N4 with or without S doping are thoroughly investigated for CO2 reduction by density functional theory (DFT) calculation. Work function and charge density difference demonstrate the existence of a built-in electric field in the system, which contributes to the separation of photogenerated electron-hole pairs. Enhanced strength of a built-in electric field is revealed by analysis of Bader charge and electric field intensity. The results indicate that S doping can tailor the electronic structures and thus improve the photocatalytic activity. According to the change in absorption coefficient, system doping can also endow the heterojunction with increased visible light absorption. The in-depth investigation indicates that the superior CO2 reduction activity is ascribed to low rate-determining energy. And both of the heterojunctions are inclined to generate CH3OH rather than CH4. Furthermore, S doping can further reduce the energy from 1.23 to 0.44 eV, indicating S doping is predicted to be an efficient photocatalyst for reducing CO2 into CH3OH. Therefore, this paper provides a theoretical basis for designing appropriate catalysts through element doping and heterojunction construction.

Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

2019 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin
Keyword(s):  
Tungsten Carbide ◽  
Electrochemical Reduction ◽  
Low Cost ◽  
Co2 Reduction ◽  
Platinum Group Metal ◽  
Reduction Reaction ◽  
Metal Carbides ◽  
Depth Study ◽  
Reduction Of Co2 ◽  
Co2 Reduction Reaction

<div>Electrochemical reduction of CO2 to useful chemical and fuels in an energy efficient way is currently an expensive and inefficient process. Recently, low-cost transition metal-carbides (TMCs) are proven to exhibit similar electronic structure similarities to Platinum-Group-Metal (PGM) catalysts and hence can be good substitutes for some important reduction reactions. In this work, we test graphenesupported WC (Tungsten Carbide) nanocluster as an electrocatalyst for the CO2 reduction reaction. Specifically, we perform DFT studies to understand various possible reaction mechanisms and determine the lowest thermodynamic energy landscape of CO2 reduction to various products such as CO, HCOOH, CH3OH, and CH4. This in-depth study of reaction energetics could lead to improvements and develop more efficient electrocatalysts for CO2 reduction.<br></div>

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