Metal-Doped PdH(111) Catalysts for CO Reduction

Overview

Journal ChemSusChem

Specialty Chemistry

Date 2022 Mar 14

PMID 35286748

Authors

Changzhi Ai

Tejs Vegge

Heine Anton Hansen

Affiliations

Soon will be listed here.

Abstract

PdH-based catalysts hold promise for both CO reduction to CO and the hydrogen evolution reaction. Density functional theory is used to systematically screen for stability, activity, and selectivity of transition metal dopants in PdH. The transition metal elements Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Ru, Rh, Ag, Cd, Hf, Ta, W, and Re are doped into PdH(111) surface with six different doping configurations: single, dimer, triangle, parallelogram, island, and overlayer. We find that several dopants, such as Ti and Nb, have excellent predicted catalytic activity and CO selectivity compared to the pure PdH hydride. In addition, they display good stability due to their negative doping formation energy. The improved performance can be assigned to reaction intermediates forming two bonds consisting of one C-Metal and one O-Metal bond on the PdH surface, which break the scaling relations of intermediates, and thus have stronger HOCO* binding facilitating CO activation.

Citing Articles

Metal-Doped PdH(111) Catalysts for CO Reduction.

Ai C, Vegge T, Hansen H ChemSusChem. 2022; 15(10):e202200008.

PMID: 35286748 PMC: 9320891. DOI: 10.1002/cssc.202200008.

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