PtM C-C bond

Published: 28 May 2018| Version 2 | DOI: 10.17632/y46tzkwj2n.2
Contributors:
Alejandro Perez Mendoza, Rafael Ribadeneira

Description

DFT calculatios for adsorption of CH, CO and CHCO on Pt3M1 surfaces (M= Rh, Re, Ru, Ni, Sn). Adsorption energies and density of states of each surface were calculated.

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Categories

Electronic Structure Calculations, DFT Method Application

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Software
http://www.quantum-espresso.org/
is related to this dataset

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