Discovery of High Performance Thermoelectric Chalcogenides Through First-Principles High-Throughput Screening

2021 ◽  
Author(s):  
Tao Fan ◽  
Artem R. Oganov
Keyword(s):  
Transport Properties ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening ◽  
High Performance ◽  
Energy Conversion Efficiency ◽  
High Energy ◽  
Energy And Environment ◽  
High Energy Conversion Efficiency

Searching for thermoelectric materials with high energy conversion efficiency is important to solve the energy and environment issues of our society. In this work, we studied the thermoelectric-related transport properties...

scholarly journals Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

2016 ◽  
Vol 4 (19) ◽  
pp. 4331-4331 ◽  
Author(s):  
Hong Zhu ◽  
Geoffroy Hautier ◽  
Umut Aydemir ◽  
Zachary M. Gibbs ◽  
Guodong Li ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening

Correction for ‘Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening’ by Hong Zhu et al., J. Mater. Chem. C, 2015, 3, 10554–10565.

scholarly journals Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

2015 ◽  
Vol 3 (40) ◽  
pp. 10554-10565 ◽  
Author(s):  
Hong Zhu ◽  
Geoffroy Hautier ◽  
Umut Aydemir ◽  
Zachary M. Gibbs ◽  
Guodong Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Experimental Investigation ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening ◽  
Low Thermal Conductivity ◽  
High Band

Promising thermoelectric materials (XYZ2) with high band degeneracy and low thermal conductivity.

scholarly journals High energy conversion efficiency conducting polymer actuators based on PEDOT:PSS/MWCNTs composite electrode

RSC Advances ◽  
2017 ◽  
Vol 7 (50) ◽  
pp. 31264-31271 ◽  
Author(s):  
Dongxing Wang ◽  
Chao Lu ◽  
Jingjing Zhao ◽  
Song Han ◽  
Minghong Wu ◽  
...  
Keyword(s):  
Energy Conversion ◽  
Large Deformation ◽  
Conducting Polymer ◽  
Conversion Efficiency ◽  
High Performance ◽  
Composite Electrode ◽  
Energy Conversion Efficiency ◽  
High Energy ◽  
High Conversion Efficiency ◽  
High Energy Conversion Efficiency

High performance actuator with large deformation and high conversion efficiency.

A first-principles study of the thermoelectric properties of rhombohedral GeSe

2020 ◽  
Vol 22 (4) ◽  
pp. 1911-1922
Author(s):  
Kunpeng Yuan ◽  
Zhehao Sun ◽  
Xiaoliang Zhang ◽  
Xiaojing Gong ◽  
Dawei Tang
Keyword(s):  
Transport Properties ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Thermoelectric Transport Properties ◽  
P Type

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type and n-type GeSe are potential high-performance thermoelectric materials.

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

Current progress and performance improvement of Pt/C catalysts for fuel cells

2020 ◽  
Vol 8 (46) ◽  
pp. 24284-24306
Author(s):  
Xuefeng Ren ◽  
Yiran Wang ◽  
Anmin Liu ◽  
Zhihong Zhang ◽  
Qianyuan Lv ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Fuel Cell ◽  
Energy Conversion ◽  
Performance Improvement ◽  
Electric Energy ◽  
Energy Conversion Efficiency ◽  
High Energy ◽  
Carnot Cycle ◽  
High Energy Conversion Efficiency ◽  
And Performance

Fuel cell is an electrochemical device, which can directly convert the chemical energy of fuel into electric energy, without heat process, not limited by Carnot cycle, high energy conversion efficiency, no noise and pollution.

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