First-Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene-like C3 N

ChemPhysChem ◽  
2018 ◽  
Vol 19 (20) ◽  
pp. 2788-2795 ◽  
Author(s):  
Gangqiang Qin ◽  
Qianyi Cui ◽  
Weihua Wang ◽  
Ping Li ◽  
Aijun Du ◽  
...  
Keyword(s):  
Co2 Capture ◽  
First Principles ◽  
First Principles Study

First-principles study of χ3-borophene for charge-modulated switchable CO2 capture

2020 ◽  
Vol 22 (16) ◽  
pp. 8864-8869
Author(s):  
Wenwei Luo ◽  
Hewen Wang ◽  
Zhiqiang Wang ◽  
Gang Liu ◽  
Sanqiu Liu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Co2 Capture ◽  
First Principles ◽  
High Selectivity ◽  
High Capacity ◽  
First Principles Study

χ3-Borophene is a new promising charge-modulated switchable CO2 capture material with high capacity, high selectivity, and excellent electrical conductivity.

Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study

2020 ◽  
Vol 509 ◽  
pp. 145392 ◽  
Author(s):  
Chaozheng He ◽  
Ran Wang ◽  
Dan Xiang ◽  
Xiuyuan Li ◽  
Ling Fu ◽  
...  
Keyword(s):  
Metal Atom ◽  
Co2 Capture ◽  
First Principles ◽  
First Principles Study ◽  
Co2 Capture Capacity ◽  
Capture Capacity

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study
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