Electronic structure modification of SnO 2 to accelerate CO 2 reduction towards formate.
Lulu LiShican WuDongfang ChengZhi-Jian ZhaoJinlong GongPublished in: Chemical communications (Cambridge, England) (2024)
A systematic theoretical study probing the catalytic potential of metal-doped SnO 2 (110) was conducted. The incorporation of metals such as Zr, Ti, W, V, Hf, and Ge is shown to drive electron transfer to Sn. The increased charge of Sn is injected into anti-bonding orbitals, finely tuning the catalytic activity and reducing the overpotential to -0.34 V. AIMD simulations show the stability of the modified structures. This work sheds light on the rational design of low-cost metal oxides with a high catalytic performance for CO 2 ER to formate.
Keyphrases
- low cost
- electron transfer
- reduced graphene oxide
- room temperature
- human health
- perovskite solar cells
- quantum dots
- molecular dynamics
- density functional theory
- crystal structure
- high resolution
- pet imaging
- single molecule
- risk assessment
- molecular dynamics simulations
- breast cancer cells
- highly efficient
- gold nanoparticles
- heart failure
- estrogen receptor
- health risk
- health risk assessment
- computed tomography
- acute heart failure