TY - JOUR
T1 - Boosting the Performance of Electrocatalytic NO Reduction to NH3 by Decorating WS2 with Single Transition Metal Atoms
T2 - A DFT Study
AU - Tursun, Mamutjan
AU - Abduryim, Ayxamgul
AU - Wu, Chao
N1 - Publisher Copyright:
© 2025 by the authors.
PY - 2025/5
Y1 - 2025/5
N2 - Ammonia (NH3) is a crucial feedstock in chemical manufacturing. The electrocatalytic NO reduction reaction (eNORR) to NH3 represents a promising alternative method for the green production of NH3 and for environmental management. This study presents a comprehensive investigation of eNORR properties of single transition metal atoms deposited on WS2 nanosheets (TM@WS2). Our results indicate that 19 single TM atoms exhibit strong thermal stability. Among these, five specific TM@WS2 catalysts—Ti, Mn, Co, Zr, and Hf—demonstrate remarkable eNORR activity, with limiting potentials of 0, −0.19, −0.26, 0, and −0.15 V, respectively. These catalysts effectively suppress the formation of byproducts (N2O/N2) and the hydrogen evolution reaction (HER), thereby ensuring high NH3 selectivity. Our theoretical study confirms that TM@WS2 catalysts are highly promising for achieving high activity, selectivity, and stability in eNORR, providing valuable insights for future experimental investigations into efficient NH3 production.
AB - Ammonia (NH3) is a crucial feedstock in chemical manufacturing. The electrocatalytic NO reduction reaction (eNORR) to NH3 represents a promising alternative method for the green production of NH3 and for environmental management. This study presents a comprehensive investigation of eNORR properties of single transition metal atoms deposited on WS2 nanosheets (TM@WS2). Our results indicate that 19 single TM atoms exhibit strong thermal stability. Among these, five specific TM@WS2 catalysts—Ti, Mn, Co, Zr, and Hf—demonstrate remarkable eNORR activity, with limiting potentials of 0, −0.19, −0.26, 0, and −0.15 V, respectively. These catalysts effectively suppress the formation of byproducts (N2O/N2) and the hydrogen evolution reaction (HER), thereby ensuring high NH3 selectivity. Our theoretical study confirms that TM@WS2 catalysts are highly promising for achieving high activity, selectivity, and stability in eNORR, providing valuable insights for future experimental investigations into efficient NH3 production.
KW - NH synthesis
KW - WS monolayer
KW - density functional theory
KW - nitric oxide electrocatalytic reduction
UR - https://www.scopus.com/pages/publications/105006740367
U2 - 10.3390/ma18102341
DO - 10.3390/ma18102341
M3 - 文章
AN - SCOPUS:105006740367
SN - 1996-1944
VL - 18
JO - Materials
JF - Materials
IS - 10
M1 - 2341
ER -