Low-temperature activation of methane on doped single atoms: descriptor and prediction

Physical Chemistry Chemical Physics : PCCP
Victor FungDe-En Jiang

Abstract

Catalytic transformation of methane under mild conditions remains a grand challenge. Fundamental understanding of C-H activation of methane is crucial for designing a catalyst for the utilization of methane at low temperature. Recent experiments show that strong methane chemisorption on oxides of precious metals leads to facile C-H activation. However, only a very few such oxides are capable (for example, IrO2 and PdO). Here we show for the first time that strong methane chemisorption and facile C-H activation can be accomplished by single transition-metal atoms on TiO2, some of which are even better than IrO2. Using methane adsorption energy as a descriptor, we screened over 30 transition-metal single atoms doped on TiO2 for the chemisorption of methane by replacing a surface Ti atom with a single atom of another transition metal. It is found that the adsorption energies of methane on a single atom of Pd, Rh, Os, Ir, and Pt doped on rutile TiO2(110) are greater than or similar to those on rutile IrO2(110), a benchmark for the chemisorption of methane on transition oxides. Electronic structure analysis uncovered orbital overlap and mixing between methane and the single atom, as well as significant localization of the charge bet...Continue Reading

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Citations

Jul 18, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Victor FungDe-En Jiang
Feb 24, 2020·The Journal of Chemical Physics·R MartinJ F Weaver
Nov 24, 2020·Chemical Communications : Chem Comm·Chuan ZhouHaifeng Wang
Mar 23, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Yuta TsujiKazunari Yoshizawa
Aug 5, 2021·Physical Chemistry Chemical Physics : PCCP·Jindong KangJosé A Rodriguez
Oct 16, 2019·Chemical Reviews·Manoja K SamantarayJean-Marie Basset
Apr 26, 2019·Journal of the American Chemical Society·Yu TangPeijun Hu
Oct 29, 2020·Chemical Reviews·Rui LangTao Zhang
Jul 14, 2020·Accounts of Chemical Research·Sanjaya D SenanayakeJason F Weaver
Sep 7, 2021·ACS Catalysis·Pablo G LustembergCharles T Campbell
Nov 5, 2021·Journal of the American Chemical Society·Erwei HuangPing Liu
Dec 2, 2021·The Journal of Physical Chemistry Letters·Lei WuShaodong Zhou

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Software Mentioned

VASP
VESTA
VTST
Vienna ab initio Simulation Package ( VASP )

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