Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorption

Physical Chemistry Chemical Physics : PCCP
Tao WangHaijun Jiao

Abstract

Systematic density functional theory calculations and ab initio atomistic thermodynamics were applied to investigate the stability of seven metallic Mo surfaces [(110), (211), (111), (321), (310), (210) (100)] and their coverage dependent hydrogen adsorption. Only dissociative hydrogen adsorption is favored on these surfaces up to more than one monolayer saturation coverage. The computed hydrogen desorption temperatures on Mo(100) at 500 K and on Mo(110) at 410 K are in agreement with the available temperature-programmed desorption results. Under the consideration of H2 as the reduction reagent in Mo catalyst preparation, the computed surface morphology of Mo single crystal shows only exposed (110), (211) and (100) at high temperature; and the estimated surface proportion order of (110) > (211) > (100) agrees very well with the X-ray diffraction detected intensity order of (110) > (211) > (100). Surface reconstruction upon hydrogen adsorption has also been discussed.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Aug 15, 1989·Physical Review. B, Condensed Matter·M Methfessel, A T Paxton
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 22, 2005·Chemical Reviews·Henry H Hwu, Jingguang G Chen
Mar 22, 2008·Angewandte Chemie·Gerhard Ertl
Nov 21, 2008·Chemical Society Reviews·Emiel de Smit, Bert M Weckhuysen

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Citations

Jan 17, 2020·Small·Rafael Gregorio MendesMark Hermann Rümmeli
Feb 28, 2018·Physical Chemistry Chemical Physics : PCCP·Bingying HanBaojun Wang

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