First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations

Applied Surface Science ◽

10.1016/j.apsusc.2015.09.168 ◽

2015 ◽

Vol 357 ◽

pp. 1217-1224 ◽

Author(s):

Ali Shokuhi Rad

Keyword(s):

Dft Calculations ◽

First Principles ◽

First Principles Study ◽

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N‐doped and P‐doped graphene on MgO (111): A first‐principles study

Advanced Engineering Materials ◽

10.1002/adem.202100762 ◽

2021 ◽

Author(s):

Dongbo Li ◽

Yinjie Shen ◽

Ping Yang

Keyword(s):

First Principles ◽

First Principles Study ◽

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First-principles study of B, C, N and F doped graphene-like MgO monolayer

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2016.02.009 ◽

2016 ◽

Vol 81 ◽

pp. 7-13 ◽

Author(s):

Ping Wu ◽

Min Huang ◽

Wenjing Cheng ◽

Fuling Tang

Keyword(s):

First Principles ◽

First Principles Study ◽

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First-principles study of coadsorption of Cu2+ and Cl− ions on the Cu (110) surface

RSC Advances ◽

10.1039/c9ra10072e ◽

2020 ◽

Vol 10 (14) ◽

pp. 8212-8217

Author(s):

Khoong Hong Khoo ◽

Bharathi Madurai Srinivasan ◽

Ramanarayan Hariharaputran ◽

Chaitanya Amol Joshi ◽

David Wu Tai-Yen ◽

...

Keyword(s):

Free Energy ◽

Dft Calculations ◽

First Principles ◽

Electrode Potential ◽

Free Energy Of Adsorption ◽

First Principles Study

Free energy of adsorption for the most stable phases predicted by DFT calculations as a function of electrode potential.

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Improving hydrogen evolution reaction performance by combining ditungsten carbide and nitrogen-doped graphene: A first-principles study

Carbon ◽

10.1016/j.carbon.2020.10.003 ◽

2021 ◽

Vol 172 ◽

pp. 122-131

Author(s):

Bo Zhang ◽

Xiuli Fu ◽

Li Song ◽

Xiaojun Wu

Keyword(s):

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Reaction Performance

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First-Principles Study on Nitrobenzene-Doped Graphene as a Metal-Free Electrocatalyst for Oxygen Reduction Reaction

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b02097 ◽

2016 ◽

Vol 120 (16) ◽

pp. 8804-8812 ◽

Author(s):

Menggai Jiao ◽

Wei Song ◽

Kai Li ◽

Ying Wang ◽

Zhijian Wu

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Reduction Reaction ◽

First Principles Study ◽

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Hydrogen storage on bare Cu atom and Cu-functionalized boron-doped graphene: A first principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.10.031 ◽

2017 ◽

Vol 42 (7) ◽

pp. 4233-4243 ◽

Author(s):

Omar Faye ◽

Ubong Eduok ◽

Jerzy Szpunar ◽

Barbara Szpunar ◽

Almoustapha Samoura ◽

...

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

First Principles Study ◽

Boron Doped ◽

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Adsorption behavior of B-doped/N-doped graphene sheets toward NO2 , NO and NH3 molecules: A first-principles study

physica status solidi (c) ◽

10.1002/pssc.201600110 ◽

2016 ◽

Author(s):

Yin Wang ◽

Jinghua Chen ◽

Xintang Huang

Keyword(s):

First Principles ◽

Adsorption Behavior ◽

Graphene Sheets ◽

First Principles Study ◽

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Understanding the Inhibition of the Shuttle Effect of Sulfides (S ≤ 3) in Lithium–Sulfur Batteries by Heteroatom-Doped Graphene: First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b10314 ◽

2020 ◽

Vol 124 (6) ◽

pp. 3644-3649 ◽

Author(s):

Benjie Gong ◽

Xuedan Song ◽

Yantao Shi ◽

Jianhui Liu ◽

Ce Hao

Keyword(s):

First Principles ◽

Shuttle Effect ◽

First Principles Study ◽

Lithium Sulfur Batteries ◽

Doped Graphene ◽

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A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽

10.1039/c4ra08887e ◽

2015 ◽

Vol 5 (5) ◽

pp. 3825-3832 ◽

Author(s):

Tsung-Fan Teng ◽

Santhanamoorthi Nachimuthu ◽

Wei-Hsiu Hung ◽

Jyh-Chiang Jiang

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

First Principles ◽

Density Functional ◽

Reaction Paths ◽

Functional Theory ◽

First Principles Study ◽

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

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Hydrogen Adsorption of Mg-Doped Graphene Oxide: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/jp308271b ◽

2013 ◽

Vol 117 (9) ◽

pp. 4337-4344 ◽

Author(s):

Chu Chen ◽

Jun Zhang ◽

Bei Zhang ◽

Hai Ming Duan

Keyword(s):

Graphene Oxide ◽

First Principles ◽

Hydrogen Adsorption ◽

First Principles Study ◽

Doped Graphene ◽

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