Data for paper "High-throughput screening of complex hydrides PdMH on CO2 reduction"

Changzhi Ai (Creator)
Jin Hyun Chang (Creator)
Alexander Sougaard Tygesen (Creator)
Tejs Vegge (Creator)
Heine Anton Hansen (Creator)

Department of Energy Conversion and Storage
Atomic Scale Materials Modelling
Autonomous Materials Discovery

Dataset

Description

This dataset supplements the publication "High-throughput screening of complex hydrides PdMH on CO2 reduction" by Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge and Heine Anton Hansen.The dataset consists of an ASE database of DFT PdTiH and PdNbH for all sites .

Date made available	2023
Publisher	Technical University of Denmark

DOI
10.11583/dtu.23798751.v1

1 Journal article

High-throughput compositional screening of Pd_xTi_1-xH_y and Pd_xNb_1-xH_y hydrides for CO₂ reduction
Ai, C., Chang, J. H., Tygesen, A. S., Vegge, T. & Hansen, H. A., 2024, In: ChemSusChem. 17, 6, 9 p., e202301277.
Research output: Contribution to journal › Journal article › Research › peer-review

Open Access
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Data for paper "High-throughput screening of complex hydrides PdMH on CO2 reduction"

Description

DOI

Research output

High-throughput compositional screening of PdxTi1-xHy and PdxNb1-xHy hydrides for CO2 reduction

Cite this

High-throughput compositional screening of Pd_xTi_1-xH_y and Pd_xNb_1-xH_y hydrides for CO₂ reduction