CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment

Authors
Felix Studt,
Frank Abild-Pedersen,
Qiongxiao Wu,
Anker D. Jensen,
Burcin Temel,
Jan-Dierk Grunwaldt,
Jens K. Nørskov
Year of publication
2012
Journal
Journal of Catalysis
Volume
293
Starting page
51
Ending page
60
DOI
10.1016/j.jcat.2012.06.004
We present density functional theory (DFT) calculations for CO hydrogenation on different transition metal surfaces. Based on the calculations, trends are established over the different monometallic surfaces, and scaling relations of adsorbates and transition states that link ...
Keywords
CO hydrogenation; Methanol synthesis; DFT calculations; Copper; Nickel; Screening; Scaling; Bronsted-Evans-Polanyi relations
Research Areas
Synthetic fuels and chemicals,
Heterogeneous catalysis,
Experiment
Funding sources
SUNCAT
SUNCAT People
Felix Studt,
Frank Abild-Pedersen,
Jens K. Nørskov