ACS Physical Chemistry Au最新文献

As one of the electrochemical systems based on green chemistry, the fuel cell (FC) demonstrates strong sustainability in generating electricity without CO₂ emissions. It operates primarily through the transportation of protons via a proton exchange membrane (PEM). However, the PEM requires high proton conductivity along with chemical and mechanical stability to improve FC performance. To develop PEMs at a low cost, researchers have explored various methods, including adding additives, cross-linking, and synthesizing new chemical structures. Among these methods, the reinforced composite membrane stands out as a promising technology due to its cost-effectiveness, low electrical resistance, and physical stability. However, their properties have not yet been fully summarized and organized in review articles, although reinforced membranes exhibit excellent performance. This article discusses the role and importance of the PEM in FCs and introduces significant characteristics and notable preparation strategies for reinforced composite membranes for enhancing FC performance.

We present elastic and electronically inelastic cross-sections for low-energy electron scattering (up to 30 eV) by the gas-phase furan molecule. The calculated cross sections were obtained using the Schwinger multichannel method implemented with norm-conserving pseudopotentials. The influence of multichannel coupling effects was investigated by comparing four distinct scattering models, each employing a different channel coupling scheme. Our results for elastic and electronically inelastic scattering show excellent agreement with the available experimental data. For electronically inelastic collisions, despite the limited literature, the model with 197 channels demonstrates remarkable correspondence with experimental cross sections, highlighting the critical role of accurately accounting for multichannel coupling effects to obtain a reliable theoretical prediction for the corresponding cross-sections.

This work investigates the transient laser-induced formation of 4-nitrophenolate in the ground electronic state and its subsequent proton transfer with acetic acid and water. Laser flash photolysis in the UV-vis region revealed the presence of a deprotonated transient species even at weakly acidic pH. We measured the photoinitiated ground state protonation and deprotonation rate constants of 4-NPO^-/4-NPOH as a function of acetic acid, pH, and temperature. This study demonstrates a simple approach to analyzing fast competing bimolecular proton transfer reactions under nonequilibrium conditions in the ground state.

In this educational paper, we will discuss calculations on the hydrogen molecule on both classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate potential energy curves at the Hartree-Fock level and to correct them by obtaining the exact results for all states in the minimal basis. Some aspects of spin-symmetry will also be discussed. In the case of quantum computing, we will start out from the second-quantized Hamiltonian and qubit mappings. We then provide circuits for quantum phase estimation using two different algorithms: Trotterization and qubitization. Finally, the significance of quantum error correction will be briefly discussed.