scholarly journals Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

ACS Omega ◽  
2021 ◽  
Vol 6 (39) ◽  
pp. 25179-25192
Author(s):  
Muhammad Ammar Mohammad Alwi ◽  
Erna Normaya ◽  
Hakimah Ismail ◽  
Anwar Iqbal ◽  
Bijarimi Mat Piah ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Aqueous Medium ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Correlation Spectroscopy ◽  
Phenol Removal ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Screening Model

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

scholarly journals Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study

2016 ◽  
Vol 18 (37) ◽  
pp. 25786-25790 ◽  
Author(s):  
Zewen Xiao ◽  
Weiwei Meng ◽  
Jianbo Wang ◽  
Yanfa Yan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Shallow Defect ◽  
P Type

To optimize the photovoltaic performance, the 2D (CH3NH3)2Pb(SCN)2I2 perovskite absorber layers should be synthesized under Pb-poor and I-rich conditions so that the dominant defects are VPb, which create shallow defect transition levels and making the absorber layers intrinsically p-type.

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