Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001)

2016 ◽  
Vol 37 (26) ◽  
pp. 2374-2385 ◽  
Author(s):  
A. Daniel Boese ◽  
Joachim Sauer
Keyword(s):  
Small Molecules ◽  
Oxide Surfaces ◽  
Adsorption Energies

scholarly journals Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Wang Gao ◽  
Yun Chen ◽  
Bo Li ◽  
Shan-Ping Liu ◽  
Xin Liu ◽  
...  
Keyword(s):  
Small Molecules ◽  
Intrinsic Properties ◽  
Adsorption Energies

scholarly journals Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning

2021 ◽  
Author(s):  
Sheena Agarwal ◽  
Kavita Joshi
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Density Functional ◽  
Mean Absolute Error ◽  
Absolute Error ◽  
Face Centered Cubic ◽  
Functional Theory ◽  
Full Picture ◽  
Adsorption Energies ◽  
Face Centered

Abstract<br>Identifying factors that influence interactions at the surface is still an active area of research. In this study, we present the importance of analyzing bondlength activation, while interpreting Density Functional Theory (DFT) results, as yet another crucial indicator for catalytic activity. We studied the<br>adsorption of small molecules, such as O 2 , N 2 , CO, and CO 2 , on seven face-centered cubic (fcc) transition metal surfaces (M = Ag, Au, Cu, Ir, Rh, Pt, and Pd) and their commonly studied facets (100, 110, and 111). Through our DFT investigations, we highlight the absence of linear correlation between adsorption energies (E ads ) and bondlength activation (BL act ). Our study indicates the importance of evaluating both to develop a better understanding of adsorption at surfaces. We also developed a Machine Learning (ML) model trained on simple periodic table properties to predict both, E ads and BL act . Our ML model gives an accuracy of Mean Absolute Error (MAE) ∼ 0.2 eV for E ads predictions and 0.02 Å for BL act predictions. The systematic study of the ML features<br>that affect E ads and BL act further reinforces the importance of looking beyond adsorption energies to get a full picture of surface interactions with DFT.<br>

Stabilizing Small Molecules on Metal Oxide Surfaces Using Atomic Layer Deposition

Nano Letters ◽  
2013 ◽  
Vol 13 (10) ◽  
pp. 4802-4809 ◽  
Author(s):  
Kenneth Hanson ◽  
Mark D. Losego ◽  
Berç Kalanyan ◽  
Gregory N. Parsons ◽  
Thomas J. Meyer
Keyword(s):  
Atomic Layer Deposition ◽  
Metal Oxide ◽  
Small Molecules ◽  
Atomic Layer ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Layer Deposition

scholarly journals Synthesis of Aminopropyltriethoxysilyl-Substituted Imines and Amides

Molbank ◽  
10.3390/m1251 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1251
Author(s):  
Surya R. Banks ◽  
J. Tanner Morningstar ◽  
Mark E. Welker
Keyword(s):  
Metal Oxide ◽  
Small Molecules ◽  
Self Assembled Monolayers ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Assembled Monolayers ◽  
One Step ◽  
Self Assembled

A series of small molecules containing aminopropyltriethoxysilyl-substituted imines and amides were synthesized so that they could potentially be incorporated into self-assembled monolayers (SAMs) on metal oxide surfaces. Simple one-step imine preparations and two-step amide preparations are reported here.

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