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

Boron Nitride ◽

Comparative Study ◽

Hydrogen Evolution ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

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 on the Hydrogen Evolution Reaction in the S-rich SnS2 Nanosheets

Electrocatalysis ◽

10.1007/s12678-020-00618-7 ◽

2020 ◽

Vol 11 (6) ◽

pp. 604-611

Author(s):

Yongxiu Sun ◽

Zhiguo Wang

Keyword(s):

Hydrogen Evolution ◽

Density Functional ◽

Translation of Ligand-Centered Hydrogen Evolution Reaction Activity and Mechanism of a Rhenium-Thiolate from Solution to Modified Electrodes: A Combined Experimental and Density Functional Theory Study

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b02829 ◽

2017 ◽

Vol 56 (4) ◽

pp. 2177-2187 ◽

Cited By ~ 11

Author(s):

Wuyu Zhang ◽

Andrew Z. Haddad ◽

Brady D. Garabato ◽

Pawel M. Kozlowski ◽

Robert M. Buchanan ◽

...

Keyword(s):

Hydrogen Evolution ◽

Density Functional ◽

Modified Electrodes ◽

Optimization of hydrogen evolution reaction catalytic activity of Ti2CO2 via surface engineering with an isolated fluorine effect: An ab-initio density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2021.150149 ◽

2021 ◽

pp. 150149

Author(s):

Eun Seob Sim ◽

Jungwook Woo ◽

Yong-Chae Chung

Keyword(s):

Catalytic Activity ◽

Ab Initio ◽

Hydrogen Evolution ◽

Density Functional ◽

Surface Engineering ◽

Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00128j ◽

2019 ◽

Vol 21 (18) ◽

pp. 9137-9140 ◽

Cited By ~ 3

Author(s):

Fanghan Liu ◽

Cong Liu ◽

Xiaoliang Zhong

Keyword(s):

Hydrogen Production ◽

Hydrogen Evolution ◽

Density Functional ◽

Functional Theory ◽

Strain Effects ◽

Dependent Strain

The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods.

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

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

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.07.002 ◽

2018 ◽

Vol 84 ◽

pp. 166-173 ◽

Cited By ~ 5

Author(s):

Hongping Li ◽

Yujun Li ◽

Linghao Sun ◽

Suhang Xun ◽

Wei Jiang ◽

...

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Oxidative Desulfurization ◽

Decomposition Mechanism ◽

Functional Theory ◽

H2o2 Decomposition ◽

Desulfurization Activity

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 ◽

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