Strong Boron–Carbon Bonding Interaction Drives CO2 Reduction to Ethanol over the Boron-Doped Cu(111) Surface: An Insight from the First-Principles Calculations

2020 ◽  
Author(s):  
Jian-Sen Wang ◽  
Guo-Chen Zhao ◽  
Yong-Qing Qiu ◽  
Chun-Guang Liu
Keyword(s):  
First Principles ◽  
Co2 Reduction ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Bonding Interaction ◽  
Boron Carbon ◽  
Carbon Bonding

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

2020 ◽  
Vol 22 (37) ◽  
pp. 21147-21157
Author(s):  
Raphael M. Tromer ◽  
A. Freitas ◽  
Isaac M. Felix ◽  
Bohayra Mortazavi ◽  
L. D. Machado ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers.

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

2020 ◽  
Vol 10 (24) ◽  
pp. 8465-8472
Author(s):  
Xiting Wang ◽  
Huan Niu ◽  
Yuanshuang Liu ◽  
Chen Shao ◽  
John Robertson ◽  
...  
Keyword(s):  
Graphene Sheet ◽  
Theoretical Investigation ◽  
First Principles ◽  
Co2 Reduction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations

2020 ◽  
Vol 22 (25) ◽  
pp. 14216-14224 ◽  
Author(s):  
Binpeng Hou ◽  
Xueling Lei ◽  
Shuying Zhong ◽  
Baozhen Sun ◽  
Chuying Ouyang
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Doped Graphene

Reducing charge overpotential is of great significance to enhance the efficiency and cyclability of Li–O2 batteries.

Sulfur-doped g-C3N4 for efficient photocatalytic CO2 reduction: insights by experiment and first-principles calculations

2021 ◽  
Vol 11 (5) ◽  
pp. 1725-1736
Author(s):  
Zhi Zhu ◽  
Zhixiang Liu ◽  
Xu Tang ◽  
Kumar Reeti ◽  
Pengwei Huo ◽  
...  
Keyword(s):  
First Principles ◽  
Co2 Reduction ◽  
Photocatalytic Reduction ◽  
First Principles Calculations ◽  
Band Alignments

Band alignments of bulk-CN and S-CN and the photocatalytic reduction of CO2 for the production of CO.

Solubility of Boron, Carbon, and Nitrogen in Transition Metals: Getting Insight into Trends from First-Principles Calculations

2015 ◽  
Vol 6 (16) ◽  
pp. 3263-3268 ◽  
Author(s):  
Xiaohui Hu ◽  
Torbjörn Björkman ◽  
Harri Lipsanen ◽  
Litao Sun ◽  
Arkady V. Krasheninnikov
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
First Principles Calculations ◽  
Carbon And Nitrogen ◽  
Insight Into ◽  
Boron Carbon

scholarly journals Tuning the Magnetism in Boron-Doped Strontium Titanate

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5686
Author(s):  
Hui Zeng ◽  
Meng Wu ◽  
Hui-Qiong Wang ◽  
Jin-Cheng Zheng ◽  
Junyong Kang
Keyword(s):  
Electronic Properties ◽  
Strontium Titanate ◽  
First Principles ◽  
Local Structure ◽  
Ground States ◽  
Separation Distance ◽  
Ferromagnetic Coupling ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Local Bonding

The magnetic and electronic properties of boron-doped SrTiO3 have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO3 strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states of B-doped SrTiO3 can have nonmagnetic, ferromagnetic or antiferromagnetic alignment. The structure with the smallest dopant-dopant separation exhibited the lowest total energy among all configurations considered and was characterized by dimer pairs due to strong attraction. Ferromagnetic coupling was observed to be stronger when the two adjacent B atoms aligned linearly along the B-Ti-B axis, which could be associated with their local bonding structures. Therefore, the symmetry of the local structure made an important contribution to the generation of a magnetic moment. Our study also demonstrated that the O-Ti-O unit was easier than the Ti-B-Ti unit to deform. The electronic properties of boron-doped SrTiO3 tended to show semiconducting or insulating features when the dopant–dopant distance was less than 5 Å, which changed to metallic properties when the dopant–dopant distance was beyond 5 Å. Our calculated results indicated that it is possible to manipulate the magnetism and band gap via different dopant–dopant separations.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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