Methoxy Formation Induced Defects on MoS2

Evans, Prescott E.; Jeong, Hae Kyung; Hooshmand, Zahra; Le, Duy; Rawal, Takat B.; Naghibi Alvillar, Sahar; Bartels, Ludwig; Rahman, Talat S.; Dowben, Peter A.

doi:10.1021/acs.jpcc.8b02053

Title: Methoxy Formation Induced Defects on MoS₂

Journal Article · 10 April 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b02053 · OSTI ID:1543647

Evans, Prescott E. ^[1];

^[2]; Hooshmand, Zahra ^[3];

^[3];

^[4]; Naghibi Alvillar, Sahar ^[5];

^[5]; Rahman, Talat S. ^[6];

^[1]

Univ. of Nebraska, Lincoln, NE (United States)
Univ. of Nebraska, Lincoln, NE (United States); Daegu Univ., Gyeongsan (Korea)
Univ. of Central Florida, Orlando, FL (United States)
Univ. of Central Florida, Orlando, FL (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Univ. of California, Riverside, CA (United States)
Univ. of Central Florida, Orlando, FL (United States); Univ. of California, Berkeley, CA (United States)

Here, we find that exposure of the MoS₂ basal plane to methanol leads to the formation of adsorbed methoxy and coincides with sulfur vacancy generation. The conversion of methanol to methoxy on MoS₂ is temperature dependent. Density functional theory simulations and experiment indicate that the methoxy moieties are bound to molybdenum, not sulfur, while some adsorbed methanol is readily desorbed near or slightly above room temperature. Our calculations also suggest that the dissociation of methanol via O–H bond scission occurs at the defect site (sulfur vacancy), followed subsequently by formation of a weakly bound H₂S species that promptly desorbs from the surface with creation of new sulfur vacancy. Photoluminescence and scanning tunneling microscopy show clear evidence of the sulfur vacancy creation on the MoS₂ surface, after exposure to methanol.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-07ER15842

OSTI ID:: 1543647

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 18 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
MoS2 catalysis
Syngas
chemistry
defect creation
density functional theory
materials science
methoxy
science & technology - other topics

Title: Methoxy Formation Induced Defects on MoS2

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References (54)

Cited By (1)

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Title: Methoxy Formation Induced Defects on MoS₂