H2O2 decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer: A density functional theory study

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Oxidative Desulfurization ◽

Decomposition Mechanism ◽

Functional Theory ◽

H2o2 Decomposition ◽

Desulfurization Activity

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.26680 ◽

2021 ◽

Author(s):

B. Chettri ◽

P. K. Patra ◽

Lalmuanchhana ◽

Lalhriatzuala ◽

Swati Verma ◽

...

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Hole Injection ◽

Electron Hole ◽

Functional Theory ◽

Magnetic States

Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride

ChemPhysChem ◽

10.1002/cphc.201801173 ◽

2019 ◽

Vol 20 (5) ◽

pp. 687-694 ◽

Cited By ~ 5

Author(s):

Vivek K. Yadav ◽

Showkat H. Mir ◽

Jayant K. Singh

Keyword(s):

Boron Nitride ◽

Comparative Study ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Mechanical and electromechanical properties of functionalized hexagonal boron nitride nanosheet: A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.5043252 ◽

2018 ◽

Vol 149 (11) ◽

pp. 114701 ◽

Cited By ~ 13

Author(s):

Ehsan Hosseini ◽

Mohammad Zakertabrizi ◽

Asghar Habibnejad Korayem ◽

Zhenyue Chang

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Electromechanical Properties ◽

Functional Theory ◽

Boron Nitride Nanosheet

Zig-zag boron nitride nanotubes functionalization with acetylene molecules: a density functional theory study

Adsorption ◽

10.1007/s10450-018-9985-7 ◽

2018 ◽

Vol 25 (1) ◽

pp. 63-74 ◽

Cited By ~ 2

Author(s):

R. Ponce-Pérez ◽

Gregorio H. Cocoletzi ◽

Noboru Takeuchi

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)

Computational Condensed Matter ◽

10.1016/j.cocom.2018.e00354 ◽

2019 ◽

Vol 18 ◽

pp. e00354 ◽

Cited By ~ 3

Author(s):

Wardah Amalia ◽

Pekik Nurwantoro ◽

Sholihun

Keyword(s):

Structural And Electronic Properties

Boron Nitride ◽

Electronic Properties ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

A density functional theory study of the decomposition mechanism of nitroglycerin

Journal of Molecular Modeling ◽

10.1007/s00894-017-3440-7 ◽

2017 ◽

Vol 23 (9) ◽

Cited By ~ 4

Author(s):

Liguan Pei ◽

Kehai Dong ◽

Yanhui Tang ◽

Bo Zhang ◽

Chang Yu ◽

...

Keyword(s):

Density Functional ◽

Decomposition Mechanism ◽

Proceedings of the 2015 2nd International Conference on Machinery, Materials Engineering, Chemical Engineering and Biotechnology ◽

Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

10.2991/mmeceb-15.2016.174 ◽

2016 ◽

Author(s):

XiuLi Feng

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotube ◽

Functional Theory ◽

Polymeric Nitrogen

Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118027 ◽

2021 ◽

pp. 118027

Author(s):

Mengna Bai ◽

Jiu Chen ◽

Zhitao Feng ◽

Yanyan Sun ◽

Yingyuan Hu ◽

...

Keyword(s):

Density Functional ◽

Decomposition Mechanism ◽

Functional Theory ◽

The Impact

Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Cited By ~ 1

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

CHIMIA International Journal for Chemistry ◽

10.2533/chimia.2014.596 ◽

2014 ◽

Vol 68 (9) ◽

pp. 596-601 ◽

Cited By ~ 9

Author(s):

Pauline Bacle ◽

Ari Paavo Seitsonen ◽

Marcella Iannuzzi ◽

Jürg Hutter

Keyword(s):

Boron Nitride ◽

Chemical Reactions ◽

Density Functional ◽

Hexagonal Boron Nitride ◽