Rotational Energy Barriers and Relaxation Times of the Organic Cation in Cubic Methylammonium Lead/Tin Halide Perovskites from First Principles

2017 ◽  
Vol 121 (26) ◽  
pp. 14051-14059 ◽  
Author(s):  
Shohei Kanno ◽  
Yutaka Imamura ◽  
Akinori Saeki ◽  
Masahiko Hada
Keyword(s):  
First Principles ◽  
Organic Cation ◽  
Relaxation Times ◽  
Rotational Energy ◽  
Energy Barriers ◽  
Halide Perovskites

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

Intercalating-Organic-Cation-Induced Stability Bowing in Quasi-2D Metal-Halide Perovskites

2021 ◽  
pp. 70-77
Author(s):  
Jiyun Zhang ◽  
Stefan Langner ◽  
Jianchang Wu ◽  
Christian Kupfer ◽  
Larry Lüer ◽  
...  
Keyword(s):  
Organic Cation ◽  
Metal Halide ◽  
Halide Perovskites

Water mediated oxygen activation in NH3 SCR reaction over a Cu-SAPO-34 catalyst: a first principles study

2019 ◽  
Vol 9 (5) ◽  
pp. 1309-1316 ◽  
Author(s):  
Lu Shi ◽  
Jie Zhang ◽  
Gurong Shen ◽  
Dequan Fan ◽  
Yanwei Wen ◽  
...  
Keyword(s):  
Low Temperature ◽  
First Principles ◽  
Oxygen Activation ◽  
Reaction Energy ◽  
Energy Barriers ◽  
First Principles Study ◽  
Nh3 Scr

H2O co-adsorbed with NH3 on Cu sites decreases the reaction energy barriers of O2 activation over Cu-SAPO-34 at low temperature.

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