增强进化反应的理论预测 基于酸的电催化剂
1College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, 215123, P. R. China.
Chemphyschem : a European journal of chemical physics and physical chemistry
|September 17, 2024
概括
化 (TaP) 对进化反应 (HER) 显示出极好的催化活性. DFT计算显示,TAP (004) 遵循沃尔默-海洛夫斯基机制,使用兴奋剂增强性能.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 电化学 电化学 电化学
背景情况:
- 基于的催化剂对进化反应 (HER) 有希望.
- 化 (TaP) 对HER的催化潜力仍然未被探索.
研究的目的:
- 使用密度函数理论 (DFT) 系统地研究TAP催化剂的HER性能.
- 阐明TAP (004) 表面上的HER机制,并探索增强活动的策略.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 对Ta和P终端表面的热力学分析.
- 对沃尔默-海洛夫斯基机制的研究.
- 查兴奋剂 (S,Ni,Co,Fe,Cr) 改善了HER的活性.
主要成果:
- TaP (004) 具有优异的 HER 活性,其吸附自由能量 (ΔGH*) 为 0.0456 eV.
- 在酸性条件下,Ta和P终端表面都遵循Volmer-Heyrovsky机制.
- 沃尔默步骤被确定为确定速度的步骤.
- 混合表面策略和使用S,Ni,Co,Fe和Cr的兴奋剂显著提高了HER的活性.
结论:
- TaP (004) 是进化反应的高度活跃的催化剂.
- 沃尔默-海洛夫斯基机制控制了TAP (004) 表面上的HER.
- 表面修饰和兴奋剂是进一步改进基于TAP的HER催化剂的有效策略.
相关概念视频
Brønsted-Lowry Acids and Bases
In 1923, the Brønsted–Lowry definition of acids and bases was proposed by Johannes Brønsted and Thomas Lowry. According to this theory, a Brønsted acid is defined as a species that donates a proton in a chemical reaction and gets converted to its conjugate base. A Brønsted base is defined as a species that accepts a proton in a chemical reaction and gets converted into its conjugate acid. These transfers of protons are caused by the displacement of electrons in these reactions, which is...
Introduction to Mechanisms of Enzyme Catalysis
For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes a mild...
Introduction to Mechanisms of Enzyme Catalysis
For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes a mild...
Titration of a Weak Base with a Strong Acid
The titration curve of a weak base like ammonia with a strong acid like hydrochloric acid is the mirror image of the titration curve of a weak acid with a strong base.
Using the ICE table and substituting the Kb value, we calculate the initial pH of 50 mL of 0.1 M ammonia to be 11.11. Addition of 25 mL of 0.1 M hydrochloric acid to this solution of ammonia results in a buffer with an equal concentration of ammonia and ammonium ions. The pH of this buffer can be calculated by substituting these...
Using the ICE table and substituting the Kb value, we calculate the initial pH of 50 mL of 0.1 M ammonia to be 11.11. Addition of 25 mL of 0.1 M hydrochloric acid to this solution of ammonia results in a buffer with an equal concentration of ammonia and ammonium ions. The pH of this buffer can be calculated by substituting these...
Titration of a Weak Acid with a Strong Base
In titrating a weak acid with a strong base, different calculation methods are applied at various stages. Initially, the pH of a weak acid like acetic acid is calculated using its dissociation constant (Ka) and an ICE table. Upon addition of a strong base such as sodium hydroxide, a buffer forms, and its pH is determined using the Henderson-Hasselbalch equation. As more base is added and the titration reaches the halfway point, the pH becomes equal to the pKa of the acid, indicating equal...
Leveling Effect
In acid-base chemistry, the leveling effect refers to the limitation imposed by the solvent on the strength of acids and bases in solution. When a base stronger than the solvent's conjugate base is used, it deprotonates the solvent until the base is entirely consumed, making it ineffective against weaker acids. Conversely, an acid stronger than the solvent's conjugate acid protonates the solvent until the acid is depleted, rendering it ineffective against weaker bases. Essentially, the solvent...


