Boosting Electrocatalytic Reduction of CO₂ to HCOOH on Ni Single Atom Anchored WTe₂ Monolayer

Abstract

Achieving efficient conversion of carbon dioxide (CO2) to formic acid (HCOOH) at mild conditions is a promising means to reduce greenhouse gas emission and mitigate the energy crisis. Herein, spin‐polarized density functional theory calculations with van der Waals corrections (DFT+D3) are performed to analyze the catalytic activity of seven metals (Ti, Fe, Ni, Cu, Zn, In, and Sn) anchored on a tungsten ditelluride monolayer (M@WTe2) and screen favorable CO2 reduction pathways. These results demonstrate that Ni single atoms strongly bind to the WTe2 monolayer and exist in isolated form due to the high diffusion barriers. Also, Ni‐anchored WTe2 monolayer (Ni@WTe2) possesses a considerably low limiting‐potential (−0.11 V vs reversible hydrogen electrode) to convert CO2 to HCOOH due to moderate OCHO adsorption energy and a suppressed competing hydrogen evolution reaction (HER). Therefore, Ni@WTe2 monolayer is a promising electrocatalytic material for the CO2 reduction reaction (CO2RR). This study sheds light on strategies of designing single metal atom anchored WTe2 catalysts for improved CO2RR performances.

Pd-Decorated WTe2 Monolayer as a Favorable Sensing Material toward SF6 Decomposed Species: A DFT Study

“…From the BS of the pristine WTe 2 monolayer, it is seen that the maximum valence band and the minimum conduction band are both located at the K point with the bandgap of 1.134 eV. These results indicate the direct semiconducting property for the pristine WTe 2 monolayer, in agreement with ref . For the Pd–WTe 2 monolayer, it is found that the maximum valence band and the minimum conduction band are both located at the K point as well, indicating that Pd-decoration has little impact on the direct semiconducting property of the WTe 2 monolayer.…”

“…These findings reveal the strongest interaction between the Pd atom and the WTe 2 monolayer at the T W site and the best stability of the determined Pd–WTe 2 configuration. Such findings are consistent with the Ni-decoration on the WTe 2 monolayer . Besides, vibrational analysis shows that the frequencies of the Pd–WTe 2 monolayer range from 44.41 to 246.03 cm –1 , without an imaginary frequency, indicating the stably-anchored Pd atom on the WTe 2 surface, namely, good thermostability.…”

“…For the pristine WTe 2 monolayer, the W−Te bond is measured as 2.76 Å and the constant lattice is obtained as 3.55 Å, which are in good accordance with the previous report in ref. 44 For the Pd−WTe 2 monolayer, one can see that the preferred configuration for Pd-decoration on the WTe 2 monolayer is through the T W site with an E b of −2.43 eV. It should be mentioned that the E b for Pd-decoration on the T H and T Te sites is calculated as −1.76 and −2.38 eV, respectively.…”

“…These results indicate the direct semiconducting property for the pristine WTe 2 monolayer, in agreement with ref. 44 For the Pd−WTe 2 monolayer, it is found that the maximum valence band and the minimum conduction band are both located at the K point as well, indicating that Pddecoration has little impact on the direct semiconducting property of the WTe 2 monolayer. Besides, the bandgap of the Pd−WTe 2 monolayer is obtained as 1.098 eV, reducing by 0.036 eV (3.17%) in comparison to the pristine WTe 2 system.…”

Nanocapsule of MnS Nanopolyhedron Core@CoS Nanoparticle/Carbon Shell@Pure Carbon Shell as Anode Material for High-Performance Lithium Storage

“…Among TMSs, manganese sulfide (MnS) has the advantages of being ecofriendly, low cost and has a high theoretical capacity (616 mAh g −1 ). Especially, its redox potential is lower than those of other TMSs [ 12 , 13 , 14 , 15 , 16 , 17 ]. In spite of these advantages, MnS is still subjected to common problems of TMSs.…”