Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study

Molecular Catalysis ◽

10.1016/j.mcat.2021.111753 ◽

2021 ◽

Vol 511 ◽

pp. 111753

Author(s):

Sajjad Ali ◽

Muhammad Haneef ◽

Jehan Akbar ◽

Izaz Ullah ◽

Sami Ullah ◽

...

Keyword(s):

Boron Nitride ◽

First Principles ◽

Efficient Catalyst ◽

Acetylene Hydrochlorination ◽

First Principles Study

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First-principles study on Fe2B2 as efficient catalyst for nitrogen reduction reaction

Chinese Chemical Letters ◽

10.1016/j.cclet.2021.02.043 ◽

2021 ◽

Author(s):

Wei Song ◽

Jia Wang ◽

Ling Fu ◽

Chaozheng He ◽

Chenxu Zhao ◽

...

Keyword(s):

First Principles ◽

Reduction Reaction ◽

Efficient Catalyst ◽

Nitrogen Reduction ◽

First Principles Study

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First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

Materials Research Express ◽

10.1088/2053-1591/aac471 ◽

2018 ◽

Vol 5 (5) ◽

pp. 055041 ◽

Author(s):

Shujing Li ◽

Mei Zhou ◽

Menglei Li ◽

Xiaohui Wang ◽

Fawei Zheng ◽

...

Keyword(s):

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Study ◽

Defective Graphene

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A first principles study on organic molecule encapsulated boron nitride nanotubes

The Journal of Chemical Physics ◽

10.1063/1.2901026 ◽

2008 ◽

Vol 128 (16) ◽

pp. 164701 ◽

Author(s):

Wei He ◽

Zhenyu Li ◽

Jinlong Yang ◽

J. G. Hou

Keyword(s):

Boron Nitride ◽

First Principles ◽

Organic Molecule ◽

Boron Nitride Nanotubes ◽

First Principles Study

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First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV

Solid State Communications ◽

10.1016/j.ssc.2017.08.020 ◽

2017 ◽

Vol 267 ◽

pp. 1-5 ◽

Author(s):

Ali Bahari ◽

Amir jalalinejad ◽

Mosahhar Bagheri ◽

Masoud Amiri

Keyword(s):

Boron Nitride ◽

Structural Properties ◽

First Principles ◽

Boron Nitride Nanotubes ◽

Group Iv ◽

First Principles Study ◽

Electronic And Structural Properties

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First-principles Study of Field Emissions from Natrium-Encapsulated Boron-Nitride Nanotube in a Perpendicular Geometry

Chinese Journal of Chemical Physics ◽

10.1088/1674-0068/23/05/553-557 ◽

2010 ◽

Vol 23 (5) ◽

pp. 553-557

Author(s):

Qiang Gao ◽

Shuang-lin Hu ◽

Bin Li

Keyword(s):

Boron Nitride ◽

First Principles ◽

Boron Nitride Nanotube ◽

First Principles Study ◽

Field Emissions ◽

Perpendicular Geometry

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First-principles study of O-BN: A sp3-bonding boron nitride allotrope

Journal of Applied Physics ◽

10.1063/1.4751031 ◽

2012 ◽

Vol 112 (5) ◽

pp. 053518 ◽

Author(s):

Quan Huang ◽

Dongli Yu ◽

Zhisheng Zhao ◽

Siwei Fu ◽

Mei Xiong ◽

...

Keyword(s):

Boron Nitride ◽

First Principles ◽

First Principles Study

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First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure

Acta Physica Sinica ◽

10.7498/aps.68.20182030 ◽

2019 ◽

Vol 68 (7) ◽

pp. 077102

Author(s):

Chang-Wei Lü ◽

Chen-Ju Wang ◽

Jian-Bing Gu

Keyword(s):

High Pressure ◽

Optical Properties ◽

High Temperature ◽

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Cubic Boron Nitride ◽

Electronic And Optical Properties ◽

First Principles Study

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Moiré superstructures of silicene on hexagonal boron nitride: A first-principles study

Physics Letters A ◽

10.1016/j.physleta.2013.07.037 ◽

2013 ◽

Vol 377 (38) ◽

pp. 2628-2632 ◽

Author(s):

Linyang Li ◽

Xiaopeng Wang ◽

Xiaoyang Zhao ◽

Mingwen Zhao

Keyword(s):

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Study

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Functionalized boron nitride monolayers as promising materials for uranyl ion capture: A first-principles study

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127080 ◽

2020 ◽

Vol 1200 ◽

pp. 127080 ◽

Author(s):

Gangqiang Qin ◽

Weihua Wang ◽

Aijun Du ◽

Qiao Sun

Keyword(s):

Boron Nitride ◽

First Principles ◽

First Principles Study

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First-principles study of two- and one-dimensional honeycomb structures of boron nitride

Physical Review B ◽

10.1103/physrevb.79.115442 ◽

2009 ◽

Vol 79 (11) ◽

Author(s):

M. Topsakal ◽

E. Aktürk ◽

S. Ciraci

Keyword(s):

Boron Nitride ◽

First Principles ◽

One Dimensional ◽

Honeycomb Structures ◽

First Principles Study

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