scholarly journals Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Computation ◽  
2013 ◽  
Vol 1 (1) ◽  
pp. 16-26 ◽  
Author(s):  
Csaba Szakacs ◽  
Erika Merschrod S. ◽  
Kristin Poduska
Keyword(s):  
Electronic Structure ◽  
Structural Features ◽  
Structure Approach ◽  
Zno Clusters

Structurally-modified subphthalocyanines: molecular design towards realization of expected properties from the electronic structure and structural features of subphthalocyanine

2014 ◽  
Vol 50 (53) ◽  
pp. 6949-6966 ◽  
Author(s):  
Soji Shimizu ◽  
Nagao Kobayashi
Keyword(s):  
Electronic Structure ◽  
Molecular Design ◽  
Structural Features ◽  
Feature Article ◽  
System 2

This feature article summarizes recent contributions of the authors in the synthesis of structurally-modified subphthalocyanines, which covers (1) modification of the conjugated system, (2) core-modification, and (3) exterior-modification.

Electronic structure approach for complex silicas

1995 ◽  
Vol 52 (3) ◽  
pp. 1618-1630 ◽  
Author(s):  
Alexander A. Demkov ◽  
José Ortega ◽  
Otto F. Sankey ◽  
Matthew P. Grumbach
Keyword(s):  
Electronic Structure ◽  
Structure Approach

scholarly journals CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals

2016 ◽  
Vol 18 (21) ◽  
pp. 14390-14400 ◽  
Author(s):  
S. Alarcón Villaseca ◽  
S. V. Levchenko ◽  
M. Armbrüster
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Ab Initio ◽  
Co Adsorption ◽  
Dft Study ◽  
Full Potential ◽  
Structure Approach

CO adsorption on the polar (1̄1̄1̄) surface of the intermetallic compound GaPd is examined withinab initiomethods using an all-electron full-potential electronic structure approach.

Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li+ through an Electronic Structure Approach

2019 ◽  
Vol 4 (4) ◽  
pp. 1251-1258 ◽  
Author(s):  
Anoop Kumar Kushwaha ◽  
Mihir Ranjan Sahoo ◽  
Saroj Kumar Nayak
Keyword(s):  
Electronic Structure ◽  
Structure Approach

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

2013 ◽  
Vol 9 (12) ◽  
pp. 5221-5235 ◽  
Author(s):  
Sophya Garashchuk ◽  
Jacek Jakowski ◽  
Lei Wang ◽  
Bobby G. Sumpter
Keyword(s):  
Electronic Structure ◽  
Quantum Trajectory ◽  
Structure Approach ◽  
Nuclear Effects

General Screening of Surface Alloys for Catalysis

2020 ◽  
Author(s):  
Matthew Montemore ◽  
Chukwudi F. Nwaokorie ◽  
Gbolade O. Kayode
Keyword(s):  
Electronic Structure ◽  
Catalytic Performance ◽  
Structural Features ◽  
Design Parameters ◽  
Surface Alloys ◽  
Catalytic Surfaces ◽  
Challenges And Opportunities ◽  
Adsorption Energies ◽  
Using Data ◽  
Structure Properties

Intensive research in catalysis has resulted in design parameters for many important catalytic reactions; however, designing new catalysts remains difficult, partly due to the time and expense needed to screen a large number of potential catalytic surfaces. Here, we create a general, efficient model that can be used to screen surface alloys for many reactions without any quantum-based calculations. This model allows the prediction of the adsorption energies of a variety of species (explicitly shown for C, N, O, OH, H, S, K, F) on metal alloy surfaces that include combinations of nearly all of the d-block metals. We find that a few simple structural features, chosen using data-driven techniques and physical understanding, can be used to predict electronic structure properties. These electronic structure properties are then used to predict adsorption energies, which are in turn used to predict catalytic performance. This framework is interpretable and gives insight into how underlying structural features affect adsorption and catalytic performance. We apply the model to screen more than 10<sup>7</sup> unique surface sites on approximately 10<sup>6</sup> unique surfaces for 7 important reactions. We identify novel surfaces with high predicted catalytic performance, and demonstrate challenges and opportunities in catalyst development using surface alloys. This work shows the utility of a general, reusable model that can be applied in new contexts without requiring new data to be generated.<br>

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