scholarly journals Ligand structure and adsorption free energy of nanocrystals on solid substrates

2020 ◽  
Vol 153 (20) ◽  
pp. 204701
Author(s):  
Matthew Pham ◽  
Alex Travesset
Keyword(s):  
Free Energy ◽  
Adsorption Free Energy ◽  
Ligand Structure ◽  
Solid Substrates

scholarly journals Peptide-Surface Adsorption Free Energy Comparing Solution Conditions Ranging from Low to Medium Salt Concentrations

ChemPhysChem ◽  
2012 ◽  
Vol 13 (17) ◽  
pp. 3782-3785 ◽  
Author(s):  
Yang Wei ◽  
Aby A. Thyparambil ◽  
Robert A. Latour
Keyword(s):  
Free Energy ◽  
Surface Adsorption ◽  
Adsorption Free Energy

(002) facets exposed and controllable thickness of CdS nanobelts drive desirable hydrogen-adsorption free energy (△GH) for boosting visible-light photocatalytic performance

2021 ◽  
Author(s):  
Dejian Yan ◽  
Zhiyong Xue ◽  
Feng Chen ◽  
Xia Liu ◽  
Zhenhua Yang ◽  
...  
Keyword(s):  
Free Energy ◽  
Visible Light ◽  
Environmental Pollution ◽  
Economically Disadvantaged ◽  
Photocatalytic Performance ◽  
Hydrogen Adsorption ◽  
Co Catalysts ◽  
Adsorption Free Energy ◽  
Cds Nanobelts ◽  
Visible Light Photocatalytic

In order to obtain the high photocatalytic performance, co-catalysts loading is the most commonly used, which is economically disadvantaged and environmental pollution. Here, we combine the strategy of controllable thickness...

scholarly journals Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid–Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO2 Anatase (101)

Computation ◽  
2020 ◽  
Vol 8 (1) ◽  
pp. 12 ◽  
Author(s):  
Lorenzo Agosta ◽  
Erik G. Brandt ◽  
Alexander Lyubartsev
Keyword(s):  
Amino Acids ◽  
Free Energy ◽  
Ab Initio ◽  
Tight Binding ◽  
Free Energy Calculations ◽  
Free Energies ◽  
Ab Initio Simulations ◽  
Adsorption Free Energy ◽  
Charged Amino Acids ◽  
Solid Liquid

Atomistic simulations can complement the scarce experimental data on free energies of molecules at bio-inorganic interfaces. In molecular simulations, adsorption free energy landscapes are efficiently explored with advanced sampling methods, but classical dynamics is unable to capture charge transfer and polarization at the solid–liquid interface. Ab initio simulations do not suffer from this flaw, but only at the expense of an overwhelming computational cost. Here, we introduce a protocol for adsorption free energy calculations that improves sampling on the timescales relevant to ab initio simulations. As a case study, we calculate adsorption free energies of the charged amino acids Lysine and Aspartate on the fully hydrated anatase (101) TiO2 surface using tight-binding forces. We find that the first-principle description of the system significantly contributes to the adsorption free energies, which is overlooked by calculations with previous methods.

scholarly journals Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study

2019 ◽  
Vol 21 (6) ◽  
pp. 3024-3032 ◽  
Author(s):  
Yanan Zhou ◽  
Guoping Gao ◽  
Yan Li ◽  
Wei Chu ◽  
Lin-Wang Wang
Keyword(s):  
Free Energy ◽  
Theoretical Study ◽  
Hydrogen Adsorption ◽  
Catalytic Performance ◽  
High Catalytic Activity ◽  
Active Centers ◽  
Nitrogen Doped ◽  
Single Atoms ◽  
Adsorption Free Energy ◽  
Excellent Catalytic Performance

A triple-coordinated Co exhibits high catalytic activity toward HER with a calculated hydrogen adsorption free energy of −0.01 eV, and a quadruple-coordinated Co shows excellent catalytic performance toward OER with a low computed overpotential of −0.39 V.

Single‐Molecule Measurement of Adsorption Free Energy at the Solid–Liquid Interface

2019 ◽  
Vol 131 (41) ◽  
pp. 14676-14680 ◽  
Author(s):  
Chao Zhan ◽  
Gan Wang ◽  
Xia‐Guang Zhang ◽  
Zhi‐Hao Li ◽  
Jun‐Ying Wei ◽  
...  
Keyword(s):  
Free Energy ◽  
Single Molecule ◽  
Liquid Interface ◽  
Adsorption Free Energy ◽  
Solid Liquid Interface ◽  
Solid Liquid
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