The sustainable cyclic process of water molecule dissociation on the boron-functionalized graphene monovacancy: First-principles study

2019 ◽  
Vol 498 ◽  
pp. 143823 ◽  
Author(s):  
Hui-min Mu ◽  
Hong-Xia Yu ◽  
Dong-Ran Zhu ◽  
Sheng-Nan Zhao ◽  
Xiao-Chun Wang
Keyword(s):  
Water Molecule ◽  
First Principles ◽  
Cyclic Process ◽  
Functionalized Graphene ◽  
First Principles Study

Improvement on adsorption of amino-carboxy-functionalized graphene: A first-principles study

2020 ◽  
Vol 110 ◽  
pp. 108107
Author(s):  
G. Román ◽  
E. Noseda Grau ◽  
A. Díaz Compañy ◽  
A. Juan ◽  
L. Sourrouille ◽  
...  
Keyword(s):  
First Principles ◽  
Functionalized Graphene ◽  
First Principles Study

First-principles Study on Water Dissociation in Grain Boundary of MAPbI3 Perovskite

MRS Advances ◽  
2019 ◽  
Vol 4 (36) ◽  
pp. 1965-1971 ◽  
Author(s):  
M.A.A. Asad ◽  
K. Sato ◽  
K. Tsuruta
Keyword(s):  
Grain Boundary ◽  
Water Molecule ◽  
First Principles ◽  
First Principles Calculation ◽  
Water Dissociation ◽  
Ion Release ◽  
Dissociation Process ◽  
First Principles Study ◽  
Dissociation Dynamics ◽  
Tilt Grain Boundary

ABSTRACTUsing first-principles calculation, we investigate water-dissociation dynamics in a Σ5 tilt grain boundary (GB) of Methyl-Ammonium Lead Triiodide (MAPbI3) perovskite. We find that the water dissociation process undergoes with two-step reaction at the GB: one of H ions of a water molecule that segregates into the GB is dissociated, migrates along the GB, and is attracted by an N atom in the MAPbI3, following the H-ion release from the ammonium. The process thereby generates OH− ion and, in turn, leads to possible initiation of the degradation for crystallinity in the perovskite.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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