scholarly journals Towards a Molecular Scale Understanding of Surface Chemistry and Photocatalysis on Metal Oxides: Surface Science Experiments and First Principles Theory

2015 ◽  
Author(s):  
Ulrike Diebold
Keyword(s):  
Surface Chemistry ◽  
Metal Oxides ◽  
Surface Science ◽  
First Principles ◽  
Molecular Scale

Adsorption and reaction pathways of 7-octenoic acid on copper

2021 ◽  
Vol 23 (10) ◽  
pp. 5834-5844
Author(s):  
Robert Bavisotto ◽  
Resham Rana ◽  
Nicholas Hopper ◽  
Dustin Olson ◽  
Wilfred T. Tysoe
Keyword(s):  
Density Functional Theory ◽  
Surface Chemistry ◽  
Surface Science ◽  
First Principles ◽  
Density Functional ◽  
Copper Substrate ◽  
Ultrahigh Vacuum ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory

The surface chemistry of 7-octenoic acid was studied on a clean copper substrate in ultrahigh vacuum using a combination of surface science techniques and is supplemented by first-principles density functional theory calculations.

scholarly journals Surface Science of Metal Oxides: Examining What Happens at the Atomic Scale

Proceedings ◽  
2020 ◽  
Vol 56 (1) ◽  
pp. 22
Author(s):  
Ulrike Diebold
Keyword(s):  
Metal Oxides ◽  
Surface Science ◽  
First Principles ◽  
Atomic Scale ◽  
Science Method ◽  
First Principles Calculations ◽  
Surfaces And Interfaces ◽  
Main Emphasis ◽  
Recent Developments ◽  
Properties Of Materials

The atomic-scale phenomena at surfaces and interfaces influence, and often even dominate, the properties of materials and their functioning in nanoscale devices. This contribution discusses recent results of applying the surface science method, where systems are investigated under idealized conditions. Such experiments directly relate to first-principles calculations and provide insights into mechanisms and processes at a level that cannot be achieved in any other way. The review discusses recent developments with a main emphasis on metal oxides, a versatile and extremely useful class of materials.

scholarly journals A comparative study on the functionality of S- and P-based lubricant additives by combined first principles and experimental analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47753-47760 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. De Barros Bouchet ◽  
S. Mambingo-Doumbe ◽  
J. M. Martin
Keyword(s):  
Shear Strength ◽  
Comparative Study ◽  
Surface Chemistry ◽  
Tribological Properties ◽  
Experimental Analysis ◽  
First Principles ◽  
Lubricant Additives ◽  
First Principles Calculations

Sulfur reduces the adhesion and shear strength of iron more effectively than phosphorus. The surface chemistry, well described by first principles calculations, impacts macroscale tribological properties.

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