scholarly journals Mechanism of Photocatalytic Reduction of CO2 by Ag3PO4(111)/g-C3N4 Nanocomposite: A First-Principles Study

2019 ◽  
Vol 123 (36) ◽  
pp. 22191-22201 ◽  
Author(s):  
Saeedeh S. Tafreshi ◽  
Alireza Z. Moshfegh ◽  
Nora H. de Leeuw
Keyword(s):  
First Principles ◽  
Photocatalytic Reduction ◽  
First Principles Study ◽  
Reduction Of Co2

First-principles study on the mechanism of photocatalytic reduction of nitrobenzene on the rutile TiO2(110) surface

2020 ◽  
Vol 22 (3) ◽  
pp. 1187-1193 ◽  
Author(s):  
Yongfei Ji ◽  
Ting Fan ◽  
Yi Luo
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
Photocatalytic Reduction ◽  
Rutile Tio2 ◽  
First Principles Study ◽  
Excess Electrons

Oxygen vacancies and excess electrons play vital roles in the photocatalytic reduction of nitrobenzene on the TiO2 surface.

Two-Electron Electrochemical Reduction of CO2 on B-Doped Ni–N–C Catalysts: A First-Principles Study

2021 ◽  
Vol 125 (35) ◽  
pp. 19247-19258
Author(s):  
Arifin Luthfi Maulana ◽  
Adhitya Gandaryus Saputro ◽  
Yusuf Prasetyo ◽  
Muhammad Haris Mahyuddin ◽  
Muhammad Iqbal ◽  
...  
Keyword(s):  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study ◽  
Reduction Of Co2

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.

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