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DOE OSTI2020

Materials Data on Ta2MoS6 by Materials Project

Ta2MoS6 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta2MoS6 sheet oriented in the (0, 0, 1) direction. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with three equivalent TaS6 pentagonal pyramids and edges with three equivalent MoS6 pentagonal pyramids. All Ta–S bond lengths are 2.47 Å. Mo2+ is bonded to six equivalent S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Towards defect engineering in hexagonal MoS 2 nanosheets for tuning hydrogen evolution and nitrogen reduction reactions

Combined computational and experimental approaches were used to evaluate defective 2H-MoS 2 nanosheets for their activity and selectivity for hydrogen evolution reaction (HER) and nitrogen reduction reaction (NRR). Density functional theory calculations were used to understand the relationship between HER and NRR activity on the ideal basal MoS 2 plane, seven grain-boundaries, ten single-/few-atom vacancies and anti-sites, and zigzag and armchair edge sites. The results confirm that 2H-MoS 2 should contain several defects with high activity for HER: armchair and zigzag edges, VS vacancy, MoS 2 anti-site, and S-S and Mo-Mo grain boundaries. Considering Gibbs free energy change for all the steps in the NRR mechanism and kinetic barriers for a key NRR step, we have found that activation of perspective NRR selective sites in 2H-MoS 2 , namely V MoS6 and clusters of S-vacancies, would require large overpotential, conditions at which HER dominates. The DFT conclusions are supported by the electrochemical studies of NRR activity and selectivity under aqueous conditions, which show an increase in NRR activity but a decrease in Faradaic efficiency as applied cell potential becomes more negative. The results of this work therefore highlight the challenges in activating natural 2H-MoS 2 for NRR, which would require additional material engineering or reaction condition optimization as a way to suppress HER, decrease the NRR overpotential or preferentially both.

2H-MoS2↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form edge-sharing MoS6 octahedra. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoSeS by Materials Project

MoSSe is Molybdenite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoSe2 sheet, Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoSeS by Materials Project

MoSSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoSe2 sheet, Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMoS by Materials Project

MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoWS4 by Materials Project

WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoW(SeS)2 by Materials Project

WSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoWS2 by Materials Project

WTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW2(SeS)2 by Materials Project

WTe2WSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.71 Å) and three longer (2.72 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Mo2WS2 by Materials Project

WTe2MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.50+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.50+ atoms. In the MoTe2 sheet, Mo+4.50+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2WS6 by Materials Project

WS2(MoS2)2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo+4.50+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW2(SeS)2 by Materials Project

WTe2WSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.71 Å) and three longer (2.72 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗