abs

학술발표회초록보기

초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

현재 가능한 작업은 아래와 같습니다.
  • 09월 08일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제116회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Using Computer Models to Understand Intrinsically Irreversible, Non-Nernstian, Two-Electron Reductions of Pt(IV)-complexes

등록일
2015년 9월 7일 17시 12분 04초
접수번호
1356
발표코드
INOR.O-3 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 09시 : 50분
발표형식
구두발표
발표분야
무기화학 - Oral Presentation for Young Inorganic Chemists
저자 및
공동저자
Mu-Hyun Baik
한국과학기술원(KAIST) 화학과, Korea
Computational molecular modeling has become an important tool of inquiry over the course of the last two decades. In particular, modern methods like Density Functional Theory (DFT) have allowed new perspectives on classical problems of inorganic chemistry, like redox chemistry. In this presentation I will review efforts from my research group towards utilizing DFT to better understand redox processes that are difficult to understand using classical tools of research:
Redox reactions are most conveniently studied using cyclic voltammetry (CV). To precisely determine the normal reduction potential of a redox pair, the average of the cathodic and anodic peak potentials are commonly taken. This simple and robust protocol becomes useless when the electrochemical reduction is coupled to an irreversible chemical reaction, as the corresponding anodic peak vanishes and the CV only shows a cathodic peak. Through a combination of computations and a careful shape analysis of such irreversible Faradaic response, we were able to not only extract the normal potential, but also to obtain kinetic information that is difficult to assess by other means.
This example of integrating theory and experiment in a single seamless effort highlights how we can leverage very simple techniques into a synergistic framework of investigation.

상단으로